DATA_FOR_MATERIALS_CLOUD.zip
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DATA_FOR_MATERIALS_CLOUD
DEBUG
gapw
input.inp
2.0 kB
out
189.9 kB
gapw_all_elec
input.inp
2.0 kB
out
169.6 kB
gpw
input.inp
2.0 kB
out
160.3 kB
GAPW_ALL_E
ATZVPBASIS
165.2 kB
M10Methylenecyclopropene
excited_state_singlet
excited_state_triplet
ground_state
M11CarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M12Formylfluoride
excited_state_singlet
excited_state_triplet
ground_state
M13Phosgene
excited_state_singlet
excited_state_triplet
ground_state
M14Formylchloride
excited_state_singlet
excited_state_triplet
ground_state
M15ThiocarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M16Thiophosgene
excited_state_singlet
excited_state_triplet
ground_state
M17Thioformylchloride
excited_state_singlet
excited_state_triplet
ground_state
M18SelenocarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M19Acetaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M1Acetylene
excited_state_singlet
excited_state_triplet
ground_state
M20Acetone
excited_state_singlet
excited_state_triplet
ground_state
M21Acrolein
excited_state_singlet
excited_state_triplet
ground_state
M22Cyanoacetylene
excited_state_singlet
excited_state_triplet
ground_state
M23Cyanoformaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M24Cyanogen
excited_state_singlet
excited_state_triplet
ground_state
M25Diacetylene
excited_state_singlet
excited_state_triplet
ground_state
M26Glyoxal
excited_state_singlet
excited_state_triplet
ground_state
M27Maleimide
excited_state_singlet
excited_state_triplet
ground_state
M28Propenoicacidanion
excited_state_singlet
excited_state_triplet
ground_state
M29Pyrazine
excited_state_singlet
excited_state_triplet
ground_state
M2Formaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M30StreptocyanineC1
excited_state_singlet
excited_state_triplet
ground_state
M31Tetrazine
excited_state_singlet
excited_state_triplet
ground_state
M32Thioacrolein
excited_state_singlet
excited_state_triplet
ground_state
M33ThiocarbonylDibromide
excited_state_singlet
excited_state_triplet
ground_state
M34ThiocarbonylChlorofluoride
excited_state_singlet
excited_state_triplet
ground_state
M35Trifluoronitrosomethane
excited_state_singlet
excited_state_triplet
ground_state
M3Thioformaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M4Selenoformaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M5Ketene
excited_state_singlet
excited_state_triplet
ground_state
M6Thioketene
excited_state_singlet
excited_state_triplet
ground_state
M7Diazomethane
excited_state_singlet
excited_state_triplet
ground_state
M8Nitrosomethane
excited_state_singlet
excited_state_triplet
ground_state
M9Nitrosylcyanide
excited_state_singlet
excited_state_triplet
ground_state
kinddef
9.9 kB
GAPW_PP
M10Methylenecyclopropene
excited_state_singlet
excited_state_triplet
ground_state
M11CarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M12Formylfluoride
excited_state_singlet
excited_state_triplet
ground_state
M13Phosgene
excited_state_singlet
excited_state_triplet
ground_state
M14Formylchloride
excited_state_singlet
excited_state_triplet
ground_state
M15ThiocarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M16Thiophosgene
excited_state_singlet
input.inp
1.8 kB
out
139.3 kB
excited_state_triplet
input.inp
1.8 kB
out
137.7 kB
ground_state
input.inp
1.5 kB
out
118.6 kB
M17Thioformylchloride
excited_state_singlet
excited_state_triplet
ground_state
M18SelenocarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M19Acetaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M1Acetylene
excited_state_singlet
excited_state_triplet
ground_state
M20Acetone
excited_state_singlet
input.inp
1.8 kB
out
132.0 kB
excited_state_triplet
input.inp
1.8 kB
out
134.8 kB
ground_state
input.inp
1.5 kB
out
112.0 kB
M21Acrolein
excited_state_singlet
excited_state_triplet
ground_state
M22Cyanoacetylene
excited_state_singlet
excited_state_triplet
ground_state
M23Cyanoformaldehyde
excited_state_singlet
input.inp
1.8 kB
out
151.7 kB
excited_state_triplet
ground_state
out
130.0 kB
M24Cyanogen
excited_state_singlet
excited_state_triplet
ground_state
M25Diacetylene
excited_state_singlet
excited_state_triplet
ground_state
M26Glyoxal
excited_state_singlet
excited_state_triplet
ground_state
M27Maleimide
excited_state_singlet
excited_state_triplet
ground_state
M28Propenoicacidanion
excited_state_singlet
excited_state_triplet
ground_state
M29Pyrazine
excited_state_singlet
excited_state_triplet
ground_state
M2Formaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M30StreptocyanineC1
excited_state_singlet
excited_state_triplet
ground_state
M31Tetrazine
excited_state_singlet
excited_state_triplet
ground_state
M32Thioacrolein
excited_state_singlet
excited_state_triplet
ground_state
M33ThiocarbonylDibromide
excited_state_singlet
excited_state_triplet
ground_state
M34ThiocarbonylChlorofluoride
excited_state_singlet
excited_state_triplet
ground_state
M35Trifluoronitrosomethane
excited_state_singlet
excited_state_triplet
ground_state
M3Thioformaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M4Selenoformaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M5Ketene
excited_state_singlet
excited_state_triplet
ground_state
M6Thioketene
excited_state_singlet
excited_state_triplet
ground_state
M7Diazomethane
excited_state_singlet
excited_state_triplet
ground_state
M8Nitrosomethane
excited_state_singlet
excited_state_triplet
ground_state
M9Nitrosylcyanide
excited_state_singlet
excited_state_triplet
ground_state
kinddef
6.2 kB
GPW_PP
M10Methylenecyclopropene
excited_state_singlet
excited_state_triplet
ground_state
M11CarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M12Formylfluoride
excited_state_singlet
excited_state_triplet
ground_state
M13Phosgene
excited_state_singlet
excited_state_triplet
ground_state
M14Formylchloride
excited_state_singlet
excited_state_triplet
ground_state
M15ThiocarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M16Thiophosgene
excited_state_singlet
excited_state_triplet
ground_state
M17Thioformylchloride
excited_state_singlet
excited_state_triplet
ground_state
M18SelenocarbonylDifluoride
excited_state_singlet
excited_state_triplet
ground_state
M19Acetaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M1Acetylene
excited_state_singlet
excited_state_triplet
ground_state
M20Acetone
excited_state_singlet
excited_state_triplet
ground_state
M21Acrolein
excited_state_singlet
excited_state_triplet
ground_state
M22Cyanoacetylene
excited_state_singlet
excited_state_triplet
ground_state
M23Cyanoformaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M24Cyanogen
excited_state_singlet
excited_state_triplet
ground_state
M25Diacetylene
excited_state_singlet
excited_state_triplet
ground_state
M26Glyoxal
excited_state_singlet
excited_state_triplet
ground_state
M27Maleimide
excited_state_singlet
excited_state_triplet
ground_state
M28Propenoicacidanion
excited_state_singlet
excited_state_triplet
ground_state
M29Pyrazine
excited_state_singlet
excited_state_triplet
ground_state
M2Formaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M30StreptocyanineC1
excited_state_singlet
excited_state_triplet
ground_state
M31Tetrazine
excited_state_singlet
excited_state_triplet
ground_state
M32Thioacrolein
excited_state_singlet
excited_state_triplet
ground_state
M33ThiocarbonylDibromide
excited_state_singlet
excited_state_triplet
ground_state
M34ThiocarbonylChlorofluoride
excited_state_singlet
excited_state_triplet
ground_state
M35Trifluoronitrosomethane
excited_state_singlet
excited_state_triplet
ground_state
M3Thioformaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M4Selenoformaldehyde
excited_state_singlet
excited_state_triplet
ground_state
M5Ketene
excited_state_singlet
excited_state_triplet
ground_state
M6Thioketene
excited_state_singlet
excited_state_triplet
ground_state
M7Diazomethane
excited_state_singlet
excited_state_triplet
ground_state
M8Nitrosomethane
excited_state_singlet
excited_state_triplet
ground_state
M9Nitrosylcyanide
excited_state_singlet
excited_state_triplet
ground_state
kinddef
6.2 kB
MOLECULES
M10Methylenecyclopropene.xyz
339 Bytes
M11CarbonylDifluoride.xyz
171 Bytes
M12Formylfluoride.xyz
171 Bytes
M13Phosgene.xyz
171 Bytes
M14Formylchloride.xyz
171 Bytes
M15ThiocarbonylDifluoride.xyz
171 Bytes
M16Thiophosgene.xyz
171 Bytes
M17Thioformylchloride.xyz
171 Bytes
M18SelenocarbonylDifluoride.xyz
171 Bytes
M19Acetaldehyde.xyz
297 Bytes
M1Acetylene.xyz
171 Bytes
M20Acetone.xyz
424 Bytes
M21Acrolein.xyz
339 Bytes
M22Cyanoacetylene.xyz
213 Bytes
M23Cyanoformaldehyde.xyz
213 Bytes
M24Cyanogen.xyz
171 Bytes
M25Diacetylene.xyz
255 Bytes
M26Glyoxal.xyz
255 Bytes
M27Maleimide.xyz
424 Bytes
M28Propenoicacidanion.xyz
339 Bytes
M29Pyrazine.xyz
424 Bytes
M2Formaldehyde.xyz
171 Bytes
M30StreptocyanineC1.xyz
339 Bytes
M31Tetrazine.xyz
339 Bytes
M32Thioacrolein.xyz
339 Bytes
M33ThiocarbonylDibromide.xyz
171 Bytes
M34ThiocarbonylChlorofluoride.xyz
171 Bytes
M35Trifluoronitrosomethane.xyz
255 Bytes
M3Thioformaldehyde.xyz
171 Bytes
M4Selenoformaldehyde.xyz
171 Bytes
M5Ketene.xyz
213 Bytes
M6Thioketene.xyz
213 Bytes
M7Diazomethane.xyz
213 Bytes
M8Nitrosomethane.xyz
255 Bytes
M9Nitrosylcyanide.xyz
171 Bytes
hBN
BASIS_ADMM
2.1 kB
hBN_7x4_V-pos-1.xyz
14.5 kB
hBN_7x4_V.inp
2.3 kB
hBN_7x4_V.out
55.9 kB
hBN_7x4_V.xyz
7.3 kB
hBN_7x4_V_EX-pos-1.xyz
36.3 kB
hBN_7x4_V_EX.inp
3.1 kB
hBN_7x4_V_EX.out
181.4 kB
hBN_7x4_V_EX.xyz
7.3 kB
hBN_7x4_V_abs.inp
2.7 kB
hBN_7x4_V_abs.out
54.1 kB
__MACOSX
._DATA_FOR_MATERIALS_CLOUD
312 Bytes
DATA_FOR_MATERIALS_CLOUD
._DEBUG
212 Bytes
._GAPW_ALL_E
212 Bytes
._GAPW_PP
212 Bytes
._GPW_PP
212 Bytes
._MOLECULES
212 Bytes
._hBN
212 Bytes
DEBUG
._gapw
212 Bytes
._gapw_all_elec
212 Bytes
._gpw
212 Bytes
gapw
._input.inp
212 Bytes
._out
212 Bytes
gapw_all_elec
._input.inp
212 Bytes
._out
212 Bytes
gpw
._input.inp
212 Bytes
._out
212 Bytes
GAPW_ALL_E
._ATZVPBASIS
212 Bytes
._M10Methylenecyclopropene
212 Bytes
._M11CarbonylDifluoride
212 Bytes
._M12Formylfluoride
212 Bytes
._M13Phosgene
212 Bytes
._M14Formylchloride
212 Bytes
._M15ThiocarbonylDifluoride
212 Bytes
._M16Thiophosgene
212 Bytes
._M17Thioformylchloride
212 Bytes
._M18SelenocarbonylDifluoride
212 Bytes
._M19Acetaldehyde
212 Bytes
._M1Acetylene
212 Bytes
._M20Acetone
212 Bytes
._M21Acrolein
212 Bytes
._M22Cyanoacetylene
212 Bytes
._M23Cyanoformaldehyde
212 Bytes
._M24Cyanogen
212 Bytes
._M25Diacetylene
212 Bytes
._M26Glyoxal
212 Bytes
._M27Maleimide
212 Bytes
._M28Propenoicacidanion
212 Bytes
._M29Pyrazine
212 Bytes
._M2Formaldehyde
212 Bytes
._M30StreptocyanineC1
212 Bytes
._M31Tetrazine
212 Bytes
._M32Thioacrolein
212 Bytes
._M33ThiocarbonylDibromide
212 Bytes
._M34ThiocarbonylChlorofluoride
212 Bytes
._M35Trifluoronitrosomethane
212 Bytes
._M3Thioformaldehyde
212 Bytes
._M4Selenoformaldehyde
212 Bytes
._M5Ketene
212 Bytes
._M6Thioketene
212 Bytes
._M7Diazomethane
212 Bytes
._M8Nitrosomethane
212 Bytes
._M9Nitrosylcyanide
212 Bytes
._kinddef
212 Bytes
M10Methylenecyclopropene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M11CarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M12Formylfluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M13Phosgene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M14Formylchloride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M15ThiocarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M16Thiophosgene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M17Thioformylchloride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M18SelenocarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M19Acetaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M1Acetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M20Acetone
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M21Acrolein
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M22Cyanoacetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M23Cyanoformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M24Cyanogen
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M25Diacetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M26Glyoxal
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M27Maleimide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M28Propenoicacidanion
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M29Pyrazine
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M2Formaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M30StreptocyanineC1
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M31Tetrazine
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M32Thioacrolein
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M33ThiocarbonylDibromide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M34ThiocarbonylChlorofluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M35Trifluoronitrosomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M3Thioformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M4Selenoformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M5Ketene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M6Thioketene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M7Diazomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M8Nitrosomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M9Nitrosylcyanide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
GAPW_PP
._M10Methylenecyclopropene
212 Bytes
._M11CarbonylDifluoride
212 Bytes
._M12Formylfluoride
212 Bytes
._M13Phosgene
212 Bytes
._M14Formylchloride
212 Bytes
._M15ThiocarbonylDifluoride
212 Bytes
._M16Thiophosgene
212 Bytes
._M17Thioformylchloride
212 Bytes
._M18SelenocarbonylDifluoride
212 Bytes
._M19Acetaldehyde
212 Bytes
._M1Acetylene
212 Bytes
._M20Acetone
212 Bytes
._M21Acrolein
212 Bytes
._M22Cyanoacetylene
212 Bytes
._M23Cyanoformaldehyde
212 Bytes
._M24Cyanogen
212 Bytes
._M25Diacetylene
212 Bytes
._M26Glyoxal
212 Bytes
._M27Maleimide
212 Bytes
._M28Propenoicacidanion
212 Bytes
._M29Pyrazine
212 Bytes
._M2Formaldehyde
212 Bytes
._M30StreptocyanineC1
212 Bytes
._M31Tetrazine
212 Bytes
._M32Thioacrolein
212 Bytes
._M33ThiocarbonylDibromide
212 Bytes
._M34ThiocarbonylChlorofluoride
212 Bytes
._M35Trifluoronitrosomethane
212 Bytes
._M3Thioformaldehyde
212 Bytes
._M4Selenoformaldehyde
212 Bytes
._M5Ketene
212 Bytes
._M6Thioketene
212 Bytes
._M7Diazomethane
212 Bytes
._M8Nitrosomethane
212 Bytes
._M9Nitrosylcyanide
212 Bytes
._kinddef
212 Bytes
M10Methylenecyclopropene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M11CarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M12Formylfluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M13Phosgene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M14Formylchloride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M15ThiocarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M16Thiophosgene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
excited_state_singlet
._input.inp
212 Bytes
._out
212 Bytes
excited_state_triplet
._input.inp
212 Bytes
._out
212 Bytes
ground_state
._input.inp
212 Bytes
._out
212 Bytes
M17Thioformylchloride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M18SelenocarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M19Acetaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M1Acetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M20Acetone
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
excited_state_singlet
._input.inp
212 Bytes
._out
212 Bytes
excited_state_triplet
._input.inp
212 Bytes
._out
212 Bytes
ground_state
._input.inp
212 Bytes
._out
212 Bytes
M21Acrolein
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M22Cyanoacetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M23Cyanoformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
excited_state_singlet
._input.inp
212 Bytes
._out
212 Bytes
M24Cyanogen
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M25Diacetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M26Glyoxal
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M27Maleimide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M28Propenoicacidanion
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M29Pyrazine
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M2Formaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M30StreptocyanineC1
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M31Tetrazine
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M32Thioacrolein
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M33ThiocarbonylDibromide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M34ThiocarbonylChlorofluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M35Trifluoronitrosomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M3Thioformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M4Selenoformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M5Ketene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M6Thioketene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M7Diazomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M8Nitrosomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M9Nitrosylcyanide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
GPW_PP
._M10Methylenecyclopropene
212 Bytes
._M11CarbonylDifluoride
212 Bytes
._M12Formylfluoride
212 Bytes
._M13Phosgene
212 Bytes
._M14Formylchloride
212 Bytes
._M15ThiocarbonylDifluoride
212 Bytes
._M16Thiophosgene
212 Bytes
._M17Thioformylchloride
212 Bytes
._M18SelenocarbonylDifluoride
212 Bytes
._M19Acetaldehyde
212 Bytes
._M1Acetylene
212 Bytes
._M20Acetone
212 Bytes
._M21Acrolein
212 Bytes
._M22Cyanoacetylene
212 Bytes
._M23Cyanoformaldehyde
212 Bytes
._M24Cyanogen
212 Bytes
._M25Diacetylene
212 Bytes
._M26Glyoxal
212 Bytes
._M27Maleimide
212 Bytes
._M28Propenoicacidanion
212 Bytes
._M29Pyrazine
212 Bytes
._M2Formaldehyde
212 Bytes
._M30StreptocyanineC1
212 Bytes
._M31Tetrazine
212 Bytes
._M32Thioacrolein
212 Bytes
._M33ThiocarbonylDibromide
212 Bytes
._M34ThiocarbonylChlorofluoride
212 Bytes
._M35Trifluoronitrosomethane
212 Bytes
._M3Thioformaldehyde
212 Bytes
._M4Selenoformaldehyde
212 Bytes
._M5Ketene
212 Bytes
._M6Thioketene
212 Bytes
._M7Diazomethane
212 Bytes
._M8Nitrosomethane
212 Bytes
._M9Nitrosylcyanide
212 Bytes
._kinddef
212 Bytes
M10Methylenecyclopropene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M11CarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M12Formylfluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M13Phosgene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M14Formylchloride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M15ThiocarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M16Thiophosgene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M17Thioformylchloride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M18SelenocarbonylDifluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M19Acetaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M1Acetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M20Acetone
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M21Acrolein
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M22Cyanoacetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M23Cyanoformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M24Cyanogen
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M25Diacetylene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M26Glyoxal
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M27Maleimide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M28Propenoicacidanion
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M29Pyrazine
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M2Formaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M30StreptocyanineC1
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M31Tetrazine
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M32Thioacrolein
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M33ThiocarbonylDibromide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M34ThiocarbonylChlorofluoride
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M35Trifluoronitrosomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M3Thioformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M4Selenoformaldehyde
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M5Ketene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M6Thioketene
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M7Diazomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M8Nitrosomethane
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
M9Nitrosylcyanide
._excited_state_singlet
212 Bytes
._excited_state_triplet
212 Bytes
._ground_state
212 Bytes
MOLECULES
._M10Methylenecyclopropene.xyz
212 Bytes
._M11CarbonylDifluoride.xyz
212 Bytes
._M12Formylfluoride.xyz
212 Bytes
._M13Phosgene.xyz
212 Bytes
._M14Formylchloride.xyz
212 Bytes
._M15ThiocarbonylDifluoride.xyz
212 Bytes
._M16Thiophosgene.xyz
212 Bytes
._M17Thioformylchloride.xyz
212 Bytes
._M18SelenocarbonylDifluoride.xyz
212 Bytes
._M19Acetaldehyde.xyz
212 Bytes
._M1Acetylene.xyz
212 Bytes
._M20Acetone.xyz
212 Bytes
._M21Acrolein.xyz
212 Bytes
._M22Cyanoacetylene.xyz
212 Bytes
._M23Cyanoformaldehyde.xyz
212 Bytes
._M24Cyanogen.xyz
212 Bytes
._M25Diacetylene.xyz
212 Bytes
._M26Glyoxal.xyz
212 Bytes
._M27Maleimide.xyz
212 Bytes
._M28Propenoicacidanion.xyz
212 Bytes
._M29Pyrazine.xyz
212 Bytes
._M2Formaldehyde.xyz
212 Bytes
._M30StreptocyanineC1.xyz
212 Bytes
._M31Tetrazine.xyz
212 Bytes
._M32Thioacrolein.xyz
212 Bytes
._M33ThiocarbonylDibromide.xyz
212 Bytes
._M34ThiocarbonylChlorofluoride.xyz
212 Bytes
._M35Trifluoronitrosomethane.xyz
212 Bytes
._M3Thioformaldehyde.xyz
212 Bytes
._M4Selenoformaldehyde.xyz
212 Bytes
._M5Ketene.xyz
212 Bytes
._M6Thioketene.xyz
212 Bytes
._M7Diazomethane.xyz
212 Bytes
._M8Nitrosomethane.xyz
212 Bytes
._M9Nitrosylcyanide.xyz
212 Bytes
hBN
._BASIS_ADMM
212 Bytes
._hBN_7x4_V-pos-1.xyz
212 Bytes
._hBN_7x4_V.inp
212 Bytes
._hBN_7x4_V.out
212 Bytes
._hBN_7x4_V.xyz
212 Bytes
._hBN_7x4_V_EX-pos-1.xyz
212 Bytes
._hBN_7x4_V_EX.inp
212 Bytes
._hBN_7x4_V_EX.out
212 Bytes
._hBN_7x4_V_EX.xyz
212 Bytes
._hBN_7x4_V_abs.inp
212 Bytes
._hBN_7x4_V_abs.out
212 Bytes