DATA_MATERIALS_CLOUD.zip
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DATA_MATERIALS_CLOUD
COFs
05000N2
05000N2_PBE0_cc.xyz
5.5 kB
05000N2_ddec.cif
7.4 kB
PBE0_ex8_admm_geoopt
PBE0_ex8_admm_stda_geoopt
PBE0_spectra_admm_opt_PBE0_cc
PBE0_spectra_admm_stda_opt_PBE0_cc
05001N2
05001N2_PBE0_cc.xyz
12.5 kB
05001N2_ddec.cif
15.3 kB
PBE0_ex8_admm_geoopt
PBE0_ex8_admm_stda_geoopt
PBE0_spectra_admm_opt_PBE0_cc
PBE0_spectra_admm_stda_opt_PBE0_cc
15100N2
15100N2_PBE0_cc.xyz
19.5 kB
15100N2_ddec.cif
23.5 kB
PBE0_ex8_admm_geoopt
PBE0_ex8_admm_stda_geoopt
PBE0_spectra_admm_opt_PBE0_cc
PBE0_spectra_admm_stda_opt_PBE0_cc
15101N2
15101N2_PBE0_cc.xyz
12.5 kB
15101N2_ddec.cif
15.5 kB
PBE0_ex8_admm_geoopt
PBE0_ex8_admm_stda_geoopt
PBE0_spectra_admm_opt_PBE0_cc
PBE0_spectra_admm_stda_opt_PBE0_cc
20610N2
20610N2_PBE0_cc.xyz
15.6 kB
20610N2_ddec.cif
14.2 kB
PBE0_ex8_admm_geoopt
PBE0_ex8_admm_stda_geoopt
PBE0_spectra_admm_opt_PBE0_cc
PBE0_spectra_admm_stda_opt_PBE0_cc
20611N2
20611N2_PBE0_cc.xyz
17.1 kB
20611N2_ddec.cif
15.4 kB
PBE0_ex8_admm_geoopt
PBE0_ex8_admm_stda_geoopt
PBE0_spectra_admm_opt_PBE0_cc
PBE0_spectra_admm_stda_opt_PBE0_cc
kinddef
8.7 kB
timings_table3
05000N2_ddec.cif
7.4 kB
PBE0_admm_geoopt
PBE0_admm_stda_geoopt
PBE0_geoopt
xcdef
806 Bytes
Molecular_test_set
BASIS_ADMM_UZH
133.0 kB
BASIS_MOLOPT_UZH
917.7 kB
BASIS_ccGRB_UZH
324.3 kB
M10Methylenecyclopropene
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M11CarbonylDifluoride
M12Formylfluoride
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-dzp
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M13Phosgene
CP2K_pbe0_DZVP
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
TURBOMOLE_pbe0_tzvpp
M14Formylchloride
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M15ThiocarbonylDifluoride
M16Thiophosgene
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M17Thioformylchloride
M18SelenocarbonylDifluoride
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M19Acetaldehyde
M1Acetylene
M20Acetone
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M21Acrolein
M22Cyanoacetylene
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M23Cyanoformaldehyde
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M24Cyanogen
M25Diacetylene
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M26Glyoxal
M27Maleimide
M28Propenoicacidanion
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_STDA
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M29Pyrazine
M2Formaldehyde
M30StreptocyanineC1
M31Tetrazine
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_STDA
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M32Thioacrolein
M33ThiocarbonylDibromide
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M34ThiocarbonylChlorofluoride
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M35Trifluoronitrosomethane
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_STDA
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M3Thioformaldehyde
M4Selenoformaldehyde
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M5Ketene
M6Thioketene
M7Diazomethane
M8Nitrosomethane
CP2K_pbe0_DZVP
CP2K_pbe0_DZVP_VERTEXCITATIONS
CP2K_pbe0_TZV2P
CP2K_pbe0_TZV2P_VERTEXCITATIONS
CP2K_pbe0_TZVP
CP2K_pbe0_TZVP_STDA
CP2K_pbe0_TZVP_STDA_VERTEXCITATIONS
CP2K_pbe0_TZVP_VERTEXCITATIONS
CP2K_pbe0_admm_DZVP-dzp
CP2K_pbe0_admm_DZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-dzp
CP2K_pbe0_admm_TZV2P-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tz2p
CP2K_pbe0_admm_TZV2P-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_TZV2P-tzp
CP2K_pbe0_admm_TZV2P-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-dzp
CP2K_pbe0_admm_TZVP-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp
CP2K_pbe0_admm_TZVP-tzp_STDA
CP2K_pbe0_admm_TZVP-tzp_STDA_VERTEXCITATIONS
CP2K_pbe0_admm_TZVP-tzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-D-dzp
CP2K_pbe0_admm_ccGRB-D-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-Q-tz2p
CP2K_pbe0_admm_ccGRB-Q-tz2p_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-dzp_VERTEXCITATIONS
CP2K_pbe0_admm_ccGRB-T-tzp
CP2K_pbe0_admm_ccGRB-T-tzp_VERTEXCITATIONS
CP2K_pbe0_ccGRB-D
CP2K_pbe0_ccGRB-D_VERTEXCITATIONS
CP2K_pbe0_ccGRB-Q
CP2K_pbe0_ccGRB-Q_VERTEXCITATIONS
CP2K_pbe0_ccGRB-T
CP2K_pbe0_ccGRB-T_VERTEXCITATIONS
CP2K_pbe0_geoopt_DZVP
CP2K_pbe0_geoopt_TZV2P
CP2K_pbe0_geoopt_TZVP
CP2K_pbe0_geoopt_TZVP_STDA
CP2K_pbe0_geoopt_admm_DZVP-dzp
CP2K_pbe0_geoopt_admm_TZV2P-dzp
CP2K_pbe0_geoopt_admm_TZV2P-tz2p
CP2K_pbe0_geoopt_admm_TZV2P-tzp
CP2K_pbe0_geoopt_admm_TZVP-dzp
CP2K_pbe0_geoopt_admm_TZVP-tzp
CP2K_pbe0_geoopt_admm_TZVP_tzp_STDA
CP2K_pbe0_geoopt_admm_ccGRB-D-dzp
CP2K_pbe0_geoopt_admm_ccGRB-Q-tz2p
CP2K_pbe0_geoopt_admm_ccGRB-T-tzp
CP2K_pbe0_geoopt_ccGRB-D
CP2K_pbe0_geoopt_ccGRB-Q
CP2K_pbe0_geoopt_ccGRB-T
TURBOMOLE_pbe0_qzvpp
TURBOMOLE_pbe0_qzvpp_geoopt
TURBOMOLE_pbe0_tzvpp
TURBOMOLE_pbe0_tzvpp_geoopt
M9Nitrosylcyanide
POTENTIAL_UZH
382.6 kB
README.pdf
115.6 kB
__MACOSX
DATA_MATERIALS_CLOUD
._README.pdf
233 Bytes