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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 | -50 |
---|---|---|
G2MP2 | -53 | |
G2 | -53 | |
G3 | -64 | |
G3B3 | -64 | |
G4 | -60 | |
CBS-Q | -60 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -142 | -120 | -120 | -123 | -340 | -131 | -126 | -128 | -128 | -134 | -127 | -127 | -128 | -128 | -127 | -128 | -128 | -452 | -328 | |
density functional | LSDA | -111 | -92 | -92 | -94 | -96 | -96 | -92 | -92 | -92 | -96 | -92 | -93 | -92 | -92 | -91 | -405 | ||||
BLYP | -104 | -85 | -85 | -88 | -91 | -91 | -86 | -86 | -86 | -91 | -86 | -87 | -85 | -433 | |||||||
B1B95 | 7 | -97 | -97 | -100 | 68 | 65 | -5 | -100 | -100 | -103 | -95 | 70 | -95 | -95 | -95 | -95 | |||||
B3LYP | 14 | -86 | -86 | -89 | -0 | -92 | -88 | -88 | -88 | -93 | -88 | -89 | -88 | -87 | -88 | -87 | -87 | -88 | |||
B3LYPultrafine | -86 | -92 | -92 | -88 | -88 | -88 | -89 | -88 | -88 | -87 | |||||||||||
B3PW91 | -118 | -98 | -98 | -101 | -105 | -105 | -101 | -102 | -102 | -106 | -101 | -102 | -102 | -102 | |||||||
mPW1PW91 | -12 | -100 | -100 | -103 | -108 | -108 | -104 | -105 | -105 | -109 | -104 | -105 | -105 | -105 | -105 | -105 | |||||
M06-2X | -111 | -92 | -398 | -91 | -95 | -95 | -91 | -92 | -92 | -95 | -92 | -92 | -91 | -91 | -91 | ||||||
PBEPBE | -119 | -99 | -99 | -102 | -106 | -106 | -102 | -102 | -102 | -107 | -102 | -102 | -102 | -102 | -101 | -443 | |||||
PBEPBEultrafine | -99 | -106 | -106 | -102 | -102 | -102 | -102 | -102 | -102 | -101 | |||||||||||
PBE1PBE | -121 | -101 | -101 | -104 | -109 | -109 | -104 | -105 | -105 | -110 | -105 | -105 | -105 | -105 | -105 | ||||||
HSEh1PBE | -121 | -154 | -101 | -103 | -108 | -108 | -104 | -105 | -105 | -109 | -104 | -105 | -149 | -105 | -104 | ||||||
TPSSh | -101 | -101 | -103 | -110 | -110 | -106 | -106 | -110 | -106 | -106 | -106 | -106 | -106 | ||||||||
wB97X-D | -385 | -422 | -410 | -397 | -394 | -410 | -395 | -253 | |||||||||||||
B97D3 | -85 | -93 | -88 | -88 | -88 | -89 | -89 | -90 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -100 | -91 | -91 | -93 | -275 | -96 | -92 | -261 | -91 | -91 | -91 | -90 | -86 | -83 | -89 | -85 | -83 | -426 | ||
MP2=FULL | -99 | -91 | -91 | -93 | -96 | -96 | -92 | -91 | -91 | -91 | -91 | -90 | -87 | -84 | -89 | -86 | -83 | -418 | |||
MP3 | -94 | -274 | -89 | -88 | -84 | ||||||||||||||||
MP3=FULL | -272 | -264 | -89 | -88 | -85 | ||||||||||||||||
MP4 | -85 | -86 | -80 | -81 | -80 | -76 | -78 | -75 | |||||||||||||
MP4=FULL | -85 | -86 | -80 | -80 | -77 | -79 | -76 | ||||||||||||||
B2PLYP | -100 | -83 | -83 | -86 | -89 | -89 | -85 | -85 | -85 | -88 | -85 | -85 | -425 | -84 | -83 | ||||||
B2PLYP=FULL | -100 | -83 | -83 | -86 | -89 | -89 | -85 | -85 | -85 | -88 | -85 | -85 | -83 | -84 | -83 | ||||||
Configuration interaction | CID | -93 | -93 | -95 | -97 | -93 | |||||||||||||||
CISD | -94 | -94 | -96 | -97 | -92 | ||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -74 | -74 | -76 | -76 | -76 | -72 | -72 | -72 | -73 | -72 | -71 | -69 | -70 | -68 | ||||||
QCISD(T) | -75 | -71 | -70 | -67 | -69 | -66 | |||||||||||||||
Coupled Cluster | CCD | -76 | -76 | -77 | -79 | -79 | -75 | -75 | -75 | -75 | -75 | -74 | -72 | -73 | -71 | ||||||
CCSD | -77 | -73 | -72 | -70 | -69 | -71 | -69 | -68 | |||||||||||||
CCSD=FULL | -77 | -73 | -72 | -71 | -70 | -71 | -71 | -70 | |||||||||||||
CCSD(T) | -75 | -71 | -70 | -68 | -66 | -69 | -67 | -66 | -68 | ||||||||||||
CCSD(T)=FULL | -75 | -71 | -71 | -69 | -67 | -69 | -68 | -66 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -114 | -121 | -116 | -123 | -116 | -116 | -328 | ||
density functional | B3LYP | -83 | -86 | -84 | -88 | -84 | -84 | -88 | ||
PBEPBE | -102 | |||||||||
Moller Plesset perturbation | MP2 | -85 | -89 | -86 | -90 | -87 | -87 | -247 |
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