!!python/object/apply:collections.OrderedDict - - - general_description - "The record contains raw data pertinent to the publication: \n \n \nOpen-shell\ \ Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal\ \ Rings J. Liu, S. Mishra, C. Pignedoli, D. Passerone, J. I. Urgel, A. Fabrizio,\ \ T. Lohr, J. Ma, H. Komber, M. Baumgarten , C. Corminboeuf, R. Berger, P. Ruffieux,\ \ K. M\xFCllen, R. Fasel, X. Feng J. Am. Chem. Soc. 141, 12011-12020 (2019).\ \ DOI: 10.1021/jacs.9b04718" - - Figure_4 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a-STM_Igor.txt - b-STM_Igor.txt - c-STM_Igor.txt - d-STM_Igor.txt - e-STM_Igor.txt - auto_a-STM_Igor.csv - auto_b-STM_Igor.csv - auto_c-STM_Igor.csv - auto_d-STM_Igor.csv - auto_e-STM_Igor.csv - - a-STM_Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - "The file contains the data for the STM image related to Figure_4\ \ a-STM \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_a-STM_Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - data content of a-STM_Igor.txt in csv format - - b-STM_Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - "The file contains the data for the STM image related to Figure_4\ \ b-STM \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_b-STM_Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - data content of b-STM_Igor.txt in csv format - - c-STM_Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - "The file contains the data for the STM image related to Figure_4\ \ c-STM \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_c-STM_Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - data content of c-STM_Igor.txt in csv format - - d-STM_Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - "The file contains the data for the STM image related to Figure_4\ \ d-STM \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_d-STM_Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - data content of d-STM_Igor.txt in csv format - - e-STM_Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - "The file contains the data for the STM image related to Figure_4\ \ e-STM \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_e-STM_Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - data content of e-STM_Igor.txt in csv format - - Figure_5 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a-STM_Igor.txt - b-STM_Igor.txt - c-Laplacefiltered_STM-Igor.txt - d-i-k_STM-CP2K.tgz - d_DATA-IGOR.txt - e-f_DOT-CP2K.pdf - e-f_GEO-CP2K.aiida - g-black-curve_STS-Igor.txt - g-blue-curve_STS-Igor.txt - g-red-curve_STS-Igor.txt - h-PIR_dIdV-Igor.txt - i_DATA-IGOR.txt - j-NIR_dIdV-Igor.txt - k_DATA-IGOR.txt - auto_a-STM_Igor.csv - auto_b-STM_Igor.csv - auto_c-Laplacefiltered_STM-Igor.csv - auto_g-black-curve_STS-Igor.csv - auto_g-blue-curve_STS-Igor.csv - auto_g-red-curve_STS-Igor.csv - auto_h-PIR_dIdV-Igor.csv - auto_j-NIR_dIdV-Igor.csv - - a-STM_Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the STM image related to Figure_5\ \ a-STM \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_a-STM_Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - data content of a-STM_Igor.txt in csv format - - b-STM_Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the STM image related to Figure_5\ \ b-STM \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_b-STM_Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - data content of b-STM_Igor.txt in csv format - - c-Laplacefiltered_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the STM image related to Figure_5\ \ c-Laplacefiltered \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_c-Laplacefiltered_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - data content of c-Laplacefiltered_STM-Igor.txt in csv format - - d-i-k_STM-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the STM image related to Figure_5\ \ d-i-k \n The calculations were done with CP2K (www.cp2k.org) \ \ \n the file is a compressed tar archive containing inputs and\ \ outputs. Deatails on how the data were obtained are provided\ \ in: 10.1021/jacs.9b04718" - - d_DATA-IGOR.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains data related to Figure_5 d \n The file is produced\ \ with IgorPro (https://www.wavemetrics.com/products/igorpro) \n\ \ the file is in ACSII format. Deatails on how the data were obtained\ \ are provided in: 10.1021/jacs.9b04718" - - e-f_DOT-CP2K.pdf - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the map of AiiDA nodes for the claculations related\ \ to Figure_5 e-f \n The calculations were done with CP2K (www.cp2k.org)\ \ \n the file is in pdf format. Deatails on how the data were\ \ obtained are provided in: 10.1021/jacs.9b04718" - - e-f_GEO-CP2K.aiida - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file belongs to a geometry optimization related to Figure_5\ \ e-f \n The calculations were done with CP2K (www.cp2k.org) \n\ \ the file is an archive created with AiiDA (http://aiidalab.materialscloud.org\ \ & www.aiida.net). Deatails on how the data were obtained are\ \ provided in: 10.1021/jacs.9b04718" - - g-black-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the STS image related to Figure_5\ \ g-black-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_g-black-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - data content of g-black-curve_STS-Igor.txt in csv format - - g-blue-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the STS image related to Figure_5\ \ g-blue-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_g-blue-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - data content of g-blue-curve_STS-Igor.txt in csv format - - g-red-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the STS image related to Figure_5\ \ g-red-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_g-red-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - data content of g-red-curve_STS-Igor.txt in csv format - - h-PIR_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the dIdV map related to Figure_5\ \ h-PIR \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_h-PIR_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - data content of h-PIR_dIdV-Igor.txt in csv format - - i_DATA-IGOR.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains data related to Figure_5 i \n The file is produced\ \ with IgorPro (https://www.wavemetrics.com/products/igorpro) \n\ \ the file is in ACSII format. Deatails on how the data were obtained\ \ are provided in: 10.1021/jacs.9b04718" - - j-NIR_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains the data for the dIdV map related to Figure_5\ \ j-NIR \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_j-NIR_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - data content of j-NIR_dIdV-Igor.txt in csv format - - k_DATA-IGOR.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_5 - - description - "The file contains data related to Figure_5 k \n The file is produced\ \ with IgorPro (https://www.wavemetrics.com/products/igorpro) \n\ \ the file is in ACSII format. Deatails on how the data were obtained\ \ are provided in: 10.1021/jacs.9b04718" - - Figure_6 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_ORBITALS-GAMESS.dat - a_ORBITALS-GAMESS.inp - b_ORBITALS-GAMESS.out - - a_ORBITALS-GAMESS.dat - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_6 - - description - "The file is needed to reproduce the orbitals related to Figure_6\ \ a \n The calculations were done with Gaussian (https://www.msg.chem.iastate.edu/gamess/index.html)\ \ \n the file is in ACSII format. Deatails on how the data were\ \ obtained are provided in: 10.1021/jacs.9b04718" - - a_ORBITALS-GAMESS.inp - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_6 - - description - "The file is needed to reproduce the orbitals related to Figure_6\ \ a \n The calculations were done with Gaussian (https://www.msg.chem.iastate.edu/gamess/index.html)\ \ \n the file is an input file in ASCII format. Deatails on how\ \ the data were obtained are provided in: 10.1021/jacs.9b04718" - - b_ORBITALS-GAMESS.out - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_6 - - description - "The file is needed to reproduce the orbitals related to Figure_6\ \ b \n The calculations were done with Gaussian (https://www.msg.chem.iastate.edu/gamess/index.html)\ \ \n the file is an output file in ASCII format. Deatails on how\ \ the data were obtained are provided in: 10.1021/jacs.9b04718" - - Figure_S10 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - Black-curve_STS-Igor.txt - Blue-curve_STS-Igor.txt - Green-curve_STS-Igor.txt - Inset_STM-Igor.txt - Red-curve_STS-Igor.txt - auto_Black-curve_STS-Igor.csv - auto_Blue-curve_STS-Igor.csv - auto_Green-curve_STS-Igor.csv - auto_Inset_STM-Igor.csv - auto_Red-curve_STS-Igor.csv - - Black-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - "The file contains the data for the STS image related to Figure_S10\ \ Black-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_Black-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - data content of Black-curve_STS-Igor.txt in csv format - - Blue-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - "The file contains the data for the STS image related to Figure_S10\ \ Blue-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_Blue-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - data content of Blue-curve_STS-Igor.txt in csv format - - Green-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - "The file contains the data for the STS image related to Figure_S10\ \ Green-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_Green-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - data content of Green-curve_STS-Igor.txt in csv format - - Inset_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - "The file contains the data for the STM image related to Figure_S10\ \ Inset \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_Inset_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - data content of Inset_STM-Igor.txt in csv format - - Red-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - "The file contains the data for the STS image related to Figure_S10\ \ Red-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_Red-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - data content of Red-curve_STS-Igor.txt in csv format - - Figure_S11 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_STM-Igor.txt - auto_a_STM-Igor.csv - auto_b_STM-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S11 - - description - "The file contains the data for the STM image related to Figure_S11\ \ a \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S11 - - description - data content of a_STM-Igor.txt in csv format - - b_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S11 - - description - "The file contains the data for the STM image related to Figure_S11\ \ b \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_b_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S11 - - description - data content of b_STM-Igor.txt in csv format - - Figure_S12 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_STM-Igor.txt - c_STM-Igor.txt - auto_a_STM-Igor.csv - auto_b_STM-Igor.csv - auto_c_STM-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S12 - - description - "The file contains the data for the STM image related to Figure_S12\ \ a \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S12 - - description - data content of a_STM-Igor.txt in csv format - - b_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S12 - - description - "The file contains the data for the STM image related to Figure_S12\ \ b \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_b_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S12 - - description - data content of b_STM-Igor.txt in csv format - - c_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S12 - - description - "The file contains the data for the STM image related to Figure_S12\ \ c \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_c_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S12 - - description - data content of c_STM-Igor.txt in csv format - - Figure_S13 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b-lineprofile_DATA-IGOR.txt - auto_a_STM-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S13 - - description - "The file contains the data for the STM image related to Figure_S13\ \ a \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S13 - - description - data content of a_STM-Igor.txt in csv format - - b-lineprofile_DATA-IGOR.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S13 - - description - "The file contains data related to Figure_S13 b-lineprofile \n The\ \ file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ \n the file is in ACSII format. Deatails on how the data were\ \ obtained are provided in: 10.1021/jacs.9b04718" - - Figure_S14 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_STM-Igor.txt - c-g-h-i-j_STM-CP2K.tgz - c-STM_DATA-IGOR.txt - d-e_DOT-CP2K.pdf - d-e_GEO-CP2K.aiida - f-black-curve_STS-Igor.txt - f-blue-curve_STS-Igor.txt - f-Inset_STM-Igor.txt - g-PIR_dIdV-Igor.txt - h-DFT-LDOS-PIR_DATA_IGOR.txt - i-NIR_dIdV-Igor.txt - j-DFT-LDOS-NIR_DATA-IGOR.txt - auto_a_STM-Igor.csv - auto_b_STM-Igor.csv - auto_f-black-curve_STS-Igor.csv - auto_f-blue-curve_STS-Igor.csv - auto_f-Inset_STM-Igor.csv - auto_g-PIR_dIdV-Igor.csv - auto_i-NIR_dIdV-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the STM image related to Figure_S14\ \ a \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - data content of a_STM-Igor.txt in csv format - - b_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the STM image related to Figure_S14\ \ b \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_b_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - data content of b_STM-Igor.txt in csv format - - c-g-h-i-j_STM-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the STM image related to Figure_S14\ \ c-g-h-i-j \n The calculations were done with CP2K (www.cp2k.org)\ \ \n the file is a compressed tar archive containing inputs and\ \ outputs. Deatails on how the data were obtained are provided\ \ in: 10.1021/jacs.9b04718" - - c-STM_DATA-IGOR.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the STM image related to Figure_S14\ \ c-STM \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ \n the file is in ACSII format. Deatails on how the data were\ \ obtained are provided in: 10.1021/jacs.9b04718" - - d-e_DOT-CP2K.pdf - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the map of AiiDA nodes for the claculations related\ \ to Figure_S14 d-e \n The calculations were done with CP2K (www.cp2k.org)\ \ \n the file is in pdf format. Deatails on how the data were\ \ obtained are provided in: 10.1021/jacs.9b04718" - - d-e_GEO-CP2K.aiida - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file belongs to a geometry optimization related to Figure_S14\ \ d-e \n The calculations were done with CP2K (www.cp2k.org) \n\ \ the file is an archive created with AiiDA (http://aiidalab.materialscloud.org\ \ & www.aiida.net). Deatails on how the data were obtained are\ \ provided in: 10.1021/jacs.9b04718" - - f-black-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the STS image related to Figure_S14\ \ f-black-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_f-black-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - data content of f-black-curve_STS-Igor.txt in csv format - - f-blue-curve_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the STS image related to Figure_S14\ \ f-blue-curve \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_f-blue-curve_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - data content of f-blue-curve_STS-Igor.txt in csv format - - f-Inset_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the STM image related to Figure_S14\ \ f-Inset \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_f-Inset_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - data content of f-Inset_STM-Igor.txt in csv format - - g-PIR_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the dIdV map related to Figure_S14\ \ g-PIR \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_g-PIR_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - data content of g-PIR_dIdV-Igor.txt in csv format - - h-DFT-LDOS-PIR_DATA_IGOR.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains data related to Figure_S14 h-DFT-LDOS-PIR \n\ \ The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ \n the file is in ACSII format. Deatails on how the data were\ \ obtained are provided in: 10.1021/jacs.9b04718" - - i-NIR_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains the data for the dIdV map related to Figure_S14\ \ i-NIR \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_i-NIR_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - data content of i-NIR_dIdV-Igor.txt in csv format - - j-DFT-LDOS-NIR_DATA-IGOR.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S14 - - description - "The file contains data related to Figure_S14 j-DFT-LDOS-NIR \n\ \ The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ \n the file is in ACSII format. Deatails on how the data were\ \ obtained are provided in: 10.1021/jacs.9b04718" - - Figure_S15 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_STM-Igor.txt - c_STM-Igor.txt - d_STM-Igor.txt - e_STM-Igor.txt - f_STM-Igor.txt - auto_a_STM-Igor.csv - auto_b_STM-Igor.csv - auto_c_STM-Igor.csv - auto_d_STM-Igor.csv - auto_e_STM-Igor.csv - auto_f_STM-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - "The file contains the data for the STM image related to Figure_S15\ \ a \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - data content of a_STM-Igor.txt in csv format - - b_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - "The file contains the data for the STM image related to Figure_S15\ \ b \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_b_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - data content of b_STM-Igor.txt in csv format - - c_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - "The file contains the data for the STM image related to Figure_S15\ \ c \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_c_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - data content of c_STM-Igor.txt in csv format - - d_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - "The file contains the data for the STM image related to Figure_S15\ \ d \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_d_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - data content of d_STM-Igor.txt in csv format - - e_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - "The file contains the data for the STM image related to Figure_S15\ \ e \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_e_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - data content of e_STM-Igor.txt in csv format - - f_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - "The file contains the data for the STM image related to Figure_S15\ \ f \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_f_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S15 - - description - data content of f_STM-Igor.txt in csv format - - Figure_S16 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - structure-4a_COORD-CP2K.xyz - structure-4a_ORBITALS-CP2K.inp - structure-4a_ORBITALS-CP2K.out - structure-8_COORD-CP2K.xyz - structure-8_ORBITALS-CP2K.inp - structure-8_ORBITALS-CP2K.out - - structure-4a_COORD-CP2K.xyz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S16 - - description - "The file contains atomic coordinates related to Figure_S16 structure-4a\ \ \n The calculations were done with CP2K (www.cp2k.org) \n the\ \ file is in xyz ASCII format. Deatails on how the data were obtained\ \ are provided in: 10.1021/jacs.9b04718" - - structure-4a_ORBITALS-CP2K.inp - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S16 - - description - "The file is needed to reproduce the orbitals related to Figure_S16\ \ structure-4a \n The calculations were done with CP2K (www.cp2k.org)\ \ \n the file is an input file in ASCII format. Deatails on how\ \ the data were obtained are provided in: 10.1021/jacs.9b04718" - - structure-4a_ORBITALS-CP2K.out - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S16 - - description - "The file is needed to reproduce the orbitals related to Figure_S16\ \ structure-4a \n The calculations were done with CP2K (www.cp2k.org)\ \ \n the file is an output file in ASCII format. Deatails on how\ \ the data were obtained are provided in: 10.1021/jacs.9b04718" - - structure-8_COORD-CP2K.xyz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S16 - - description - "The file contains atomic coordinates related to Figure_S16 structure-8\ \ \n The calculations were done with CP2K (www.cp2k.org) \n the\ \ file is in xyz ASCII format. Deatails on how the data were obtained\ \ are provided in: 10.1021/jacs.9b04718" - - structure-8_ORBITALS-CP2K.inp - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S16 - - description - "The file is needed to reproduce the orbitals related to Figure_S16\ \ structure-8 \n The calculations were done with CP2K (www.cp2k.org)\ \ \n the file is an input file in ASCII format. Deatails on how\ \ the data were obtained are provided in: 10.1021/jacs.9b04718" - - structure-8_ORBITALS-CP2K.out - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S16 - - description - "The file is needed to reproduce the orbitals related to Figure_S16\ \ structure-8 \n The calculations were done with CP2K (www.cp2k.org)\ \ \n the file is an output file in ASCII format. Deatails on how\ \ the data were obtained are provided in: 10.1021/jacs.9b04718" - - Figure_S9 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_STM-Igor.txt - auto_a_STM-Igor.csv - auto_b_STM-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S9 - - description - "The file contains the data for the STM image related to Figure_S9\ \ a \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S9 - - description - data content of a_STM-Igor.txt in csv format - - b_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S9 - - description - "The file contains the data for the STM image related to Figure_S9\ \ b \n The file is produced with IgorPro (https://www.wavemetrics.com/products/igorpro)\ \ A \"comma separated values\" version is also included with extension\ \ \".csv\" \n the file is in ACSII format. Deatails on how the\ \ data were obtained are provided in: 10.1021/jacs.9b04718" - - auto_b_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S9 - - description - data content of b_STM-Igor.txt in csv format - - MCSCF-PT2_GAMESS - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - _MCSCF-PT2-GAMESS.tgz - - _MCSCF-PT2-GAMESS.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/MCSCF-PT2_GAMESS - - description - "The file belongs to a MCSCF-PT2 calculation related to MCSCF-PT2_GAMESS\ \ \n The calculations were done with Gaussian (https://www.msg.chem.iastate.edu/gamess/index.html)\ \ \n the file is a compressed tar archive containing inputs and\ \ outputs. Deatails on how the data were obtained are provided\ \ in: 10.1021/jacs.9b04718"