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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 | G1 | -68 |
---|---|---|
G2MP2 | -68 | |
G2 | -70 | |
G3 | -81 | |
G3B3 | -80 | |
G4 | -78 | |
CBS-Q | -78 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -171 | -149 | -149 | -147 | -157 | -157 | -156 | -158 | -158 | -162 | -157 | -159 | -159 | -159 | -159 | -159 | -159 | -159 | |
density functional | LSDA | -112 | -101 | -101 | -100 | -103 | -103 | -101 | -102 | -102 | -103 | -101 | -102 | -101 | -102 | -101 | ||||
BLYP | -110 | -98 | -98 | -97 | -101 | -101 | -99 | -100 | -100 | -102 | -99 | -101 | -100 | |||||||
B1B95 | -121 | -107 | -107 | -106 | -111 | -111 | -110 | -111 | -111 | -113 | -110 | -112 | -111 | -111 | -110 | |||||
B3LYP | -115 | -102 | -102 | -101 | -106 | -106 | -104 | -105 | -105 | -108 | -104 | -106 | -105 | -105 | -105 | -105 | -105 | |||
B3LYPultrafine | -102 | -106 | -106 | -104 | -105 | -104 | -106 | -105 | -105 | -105 | ||||||||||
B3PW91 | -124 | -111 | -111 | -110 | -117 | -117 | -115 | -116 | -116 | -119 | -115 | -117 | -117 | |||||||
mPW1PW91 | -127 | -114 | -114 | -113 | -120 | -120 | -118 | -119 | -119 | -122 | -119 | -120 | -120 | -120 | -120 | |||||
M06-2X | -115 | -107 | -107 | -104 | -110 | -110 | -109 | -109 | -109 | -111 | -109 | -110 | -109 | -110 | -109 | |||||
PBEPBE | -120 | -108 | -108 | -107 | -113 | -113 | -111 | -112 | -112 | -114 | -111 | -113 | -112 | -112 | -111 | |||||
PBEPBEultrafine | -108 | -113 | -113 | -111 | -112 | -111 | -113 | -112 | -112 | -111 | ||||||||||
PBE1PBE | -128 | -114 | -114 | -113 | -120 | -120 | -119 | -120 | -120 | -123 | -119 | -121 | -121 | -120 | -120 | |||||
HSEh1PBE | -128 | -114 | -114 | -113 | -120 | -120 | -119 | -120 | -120 | -123 | -119 | -121 | -120 | -120 | -120 | |||||
TPSSh | -114 | -114 | -113 | -121 | -121 | -120 | -121 | -123 | -120 | -121 | -121 | -121 | -121 | |||||||
wB97X-D | -104 | -108 | -107 | -108 | -108 | -107 | -108 | -108 | ||||||||||||
B97D3 | -108 | -112 | -110 | -111 | -112 | -112 | -113 | -113 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -71 | -80 | -80 | -76 | -94 | -94 | -92 | -94 | -94 | -94 | -92 | -96 | -90 | -87 | -94 | -89 | -86 | ||
MP2=FULL | -71 | -79 | -79 | -76 | -94 | -94 | -92 | -94 | -94 | -94 | -92 | -96 | -91 | -87 | -94 | -89 | -86 | |||
MP3 | -96 | -96 | -96 | -98 | -94 | |||||||||||||||
MP3=FULL | -96 | -95 | -96 | -98 | -95 | |||||||||||||||
MP4 | -64 | -81 | -82 | -80 | -84 | -80 | -83 | -78 | ||||||||||||
MP4=FULL | -64 | -81 | -82 | -84 | -80 | -83 | -79 | |||||||||||||
B2PLYP | -100 | -93 | -93 | -92 | -100 | -100 | -98 | -100 | -100 | -101 | -98 | -101 | -99 | -100 | -98 | |||||
B2PLYP=FULL | -100 | -93 | -93 | -92 | -100 | -100 | -98 | -100 | -100 | -101 | -98 | -101 | -99 | -100 | -98 | |||||
Configuration interaction | CID | -92 | -92 | -90 | -108 | -110 | ||||||||||||||
CISD | -95 | -95 | -93 | -109 | -111 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -76 | -76 | -74 | -88 | -88 | -87 | -90 | -90 | -90 | -88 | -90 | -88 | -91 | -87 | |||||
QCISD(T) | -82 | -82 | -85 | -82 | -85 | -81 | ||||||||||||||
QCISD(T)=FULL | -83 | -82 | -85 | -82 | -80 | -85 | -81 | -80 | ||||||||||||
QCISD(TQ) | -83 | -83 | -85 | -83 | -81 | -85 | -81 | |||||||||||||
QCISD(TQ)=FULL | -83 | -83 | -86 | -83 | -80 | -85 | -82 | |||||||||||||
Coupled Cluster | CCD | -71 | -71 | -69 | -86 | -86 | -86 | -88 | -88 | -88 | -87 | -89 | -87 | -89 | -85 | |||||
CCSD | -89 | -89 | -91 | -89 | -88 | -91 | -88 | -87 | ||||||||||||
CCSD=FULL | -89 | -89 | -91 | -90 | -88 | -91 | -89 | -88 | ||||||||||||
CCSD(T) | -82 | -82 | -84 | -81 | -80 | -84 | -80 | -79 | ||||||||||||
CCSD(T)=FULL | 5753 | -82 | -84 | -82 | -80 | -84 | -81 | -79 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -145 | -154 | -147 | -156 | -145 | -145 | -160 | ||
density functional | B3LYP | -99 | -105 | -100 | -105 | -99 | -99 | -105 | ||
PBEPBE | -112 | |||||||||
Moller Plesset perturbation | MP2 | -71 | -92 | -71 | -92 | -71 | -71 | -91 |
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