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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
composite | G2 | -57 |
---|---|---|
G3 | -55 | |
G3B3 | -53 | |
G4 | -55 | |
CBS-Q | -53 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -78 | -182 | -182 | -187 | -183 | -183 | -181 | -184 | -184 | -183 | -186 | -187 | -187 | -234 | -189 | -188 | -235 |
density functional | LSDA | -22 | -61 | -86 | -125 | -48 | -127 | -95 | -116 | -125 | -116 | -193 | -118 | -114 | -147 | |||
BLYP | 20 | -64 | -71 | -69 | -69 | -69 | -66 | -72 | -72 | -68 | -72 | -75 | -71 | -76 | -72 | |||
B1B95 | -25 | -77 | -79 | -76 | -76 | -73 | -79 | -79 | -73 | -79 | -80 | -77 | -82 | -78 | ||||
B3LYP | 25 | -79 | -84 | -84 | -83 | -83 | -80 | -86 | -86 | -82 | -86 | -88 | -85 | -93 | -90 | -86 | -93 | |
B3LYPultrafine | -79 | -83 | -83 | -80 | -86 | -86 | -88 | -85 | -90 | -86 | ||||||||
B3PW91 | -62 | -83 | -87 | -87 | -86 | -86 | -84 | -89 | -89 | -85 | -90 | -92 | -89 | -93 | -90 | |||
mPW1PW91 | -35 | -88 | -92 | -92 | -91 | -91 | -89 | -94 | -94 | -90 | -94 | -96 | -94 | -98 | -95 | |||
M06-2X | -108 | -87 | -85 | -100 | -93 | -93 | -91 | -94 | -94 | -89 | -93 | -95 | -92 | -97 | -92 | |||
PBEPBE | -2336 | -241 | -208 | -228 | -196 | -201 | -204 | -203 | -203 | -219 | -209 | -210 | -212 | -213 | -210 | |||
PBEPBEultrafine | -65 | -69 | -69 | -67 | -73 | -73 | -75 | -73 | -77 | -74 | ||||||||
PBE1PBE | -34 | -90 | -91 | -90 | -90 | -87 | -93 | -93 | -89 | -93 | -95 | -93 | -97 | -94 | ||||
HSEh1PBE | -34 | -86 | -90 | -90 | -89 | -89 | -86 | -92 | -92 | -88 | -92 | -94 | -92 | -96 | -92 | |||
TPSSh | -58 | -79 | -85 | -81 | -81 | -81 | -78 | -84 | -84 | -80 | -85 | -86 | -85 | -83 | -88 | -85 | -83 | |
wB97X-D | -108 | -86 | -88 | -93 | -89 | -89 | -87 | -92 | -92 | -87 | -92 | -94 | -91 | -90 | -95 | -92 | -90 | |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Moller Plesset perturbation | MP2 | 200 | -64 | -60 | -66 | -62 | -62 | -60 | -64 | -64 | -54 | -61 | -64 | -51 | -47 | -64 | -50 | -45 |
MP2=FULL | 203 | -63 | -58 | -63 | -57 | -57 | -55 | -58 | -58 | -44 | -60 | -63 | -46 | -37 | -63 | -45 | -32 | |
MP3 | -86 | -85 | -89 | -90 | -80 | |||||||||||||
MP3=FULL | -87 | -85 | -88 | -84 | -84 | -82 | -87 | -87 | -74 | -88 | -89 | -77 | -88 | -76 | ||||
MP4 | -52 | -55 | -58 | -54 | -58 | -47 | -60 | -47 | ||||||||||
MP4=FULL | -51 | -51 | -52 | -57 | -43 | -59 | -43 | |||||||||||
B2PLYP | 67 | -67 | -71 | -72 | -71 | -71 | -69 | -74 | -74 | -68 | -73 | -75 | -70 | -76 | -70 | |||
B2PLYP=FULL | 68 | -67 | -71 | -71 | -69 | -69 | -67 | -72 | -72 | -65 | -73 | -75 | -68 | -76 | -68 | |||
B2PLYP=FULLultrafine | 68 | -78 | -83 | -82 | -74 | -70 | -81 | -81 | -66 | -83 | -89 | |||||||
Configuration interaction | CID | -98 | -104 | -100 | -104 | -106 | ||||||||||||
CISD | -89 | -100 | -92 | -100 | -102 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Quadratic configuration interaction | QCISD | -61 | -72 | -63 | -72 | -72 | -71 | -74 | -74 | -71 | -75 | -77 | -72 | -80 | -72 | |||
QCISD(T) | -59 | -61 | -60 | -62 | -55 | -64 | -55 | |||||||||||
QCISD(T)=FULL | -57 | -56 | -62 | -52 | -54 | -63 | -52 | -50 | ||||||||||
QCISD(TQ) | -64 | -63 | -67 | -59 | -64 | -69 | -59 | -62 | ||||||||||
QCISD(TQ)=FULL | -63 | -61 | -67 | -56 | -68 | -59 | ||||||||||||
Coupled Cluster | CCD | -82 | -84 | -84 | -85 | -85 | -84 | -88 | -88 | -80 | -88 | -89 | -81 | -90 | -80 | |||
CCSD | -79 | -76 | -82 | -84 | -77 | -85 | -77 | -91 | ||||||||||
CCSD=FULL | -78 | -72 | -83 | -83 | -75 | -88 | -85 | -75 | -84 | |||||||||
CCSD(T) | -62 | -62 | -65 | -64 | -66 | -58 | -68 | -58 | -61 | |||||||||
CCSD(T)=FULL | -61 | -64 | -65 | -55 | -57 | -67 | -55 | -53 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -189 | -189 | -192 | -193 | |||||
density functional | B3LYP | -93 | -93 | -95 | -97 | |||||
wB97X-D | -99 | -99 | -104 | -106 | ||||||
Moller Plesset perturbation | MP2 | -73 | -70 | -72 | -81 |
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