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 |
semi-empirical | PM3 | |
---|---|---|
composite | G4 | -77 |
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 | -178 | -150 | -150 | -152 | -152 | -152 | -152 | -152 | -154 | -153 | -153 | -155 | -155 | -157 | -155 | -155 | -155 | ||
density functional | LSDA | -109 | 345 | -92 | -91 | -92 | -92 | -93 | -92 | -92 | -94 | -94 | -93 | -95 | -93 | |||||
BLYP | -111 | -90 | -93 | -91 | -94 | -94 | -94 | -93 | -93 | -95 | -94 | -94 | ||||||||
B1B95 | -108 | -100 | -101 | -103 | -103 | -104 | -104 | -104 | -104 | -104 | -104 | -105 | -104 | -104 | ||||||
B3LYP | -115 | -93 | -97 | -94 | -97 | -97 | -98 | -97 | -97 | -99 | -98 | -99 | -98 | -99 | -100 | -98 | -99 | |||
B3LYPultrafine | -97 | -98 | ||||||||||||||||||
B3PW91 | -123 | -103 | -108 | -104 | -109 | -109 | -109 | -109 | -109 | -111 | -110 | -111 | ||||||||
mPW1PW91 | -126 | -106 | -111 | -107 | -112 | -112 | -112 | -112 | -112 | -115 | -114 | -115 | ||||||||
M06-2X | -103 | -99 | -101 | |||||||||||||||||
PBEPBE | -121 | -101 | -105 | -102 | -106 | -106 | -106 | -106 | -106 | -108 | -107 | -108 | -108 | -108 | ||||||
PBE1PBE | -112 | |||||||||||||||||||
HSEh1PBE | -106 | -112 | -112 | -114 | ||||||||||||||||
TPSSh | -111 | -112 | -115 | -114 | ||||||||||||||||
wB97X-D | -128 | -133 | -134 | -130 | -134 | -134 | -135 | -136 | ||||||||||||
B97D3 | -125 | -101 | -102 | -104 | -105 | -103 | -105 | -105 | -105 | |||||||||||
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 | -117 | -95 | -107 | -97 | -107 | -107 | -108 | -106 | -106 | -103 | -107 | -108 | -102 | -109 | -101 | ||||
MP2=FULL | -117 | -95 | -107 | -96 | -107 | -107 | -107 | -106 | -106 | -103 | -107 | -102 | -101 | |||||||
MP3 | -102 | -102 | ||||||||||||||||||
MP3=FULL | -102 | -103 | ||||||||||||||||||
MP4 | -82 | -95 | -94 | |||||||||||||||||
B2PLYP | -98 | -97 | ||||||||||||||||||
B2PLYP=FULLultrafine | -98 | -99 | -97 | |||||||||||||||||
Configuration interaction | CID | -102 | -109 | -102 | -109 | -109 | ||||||||||||||
CISD | -103 | -108 | -103 | -108 | -108 | |||||||||||||||
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 | -92 | -95 | -92 | -95 | -95 | -96 | -95 | -95 | -91 | -96 | -91 | ||||||||
QCISD(T) | -89 | -89 | -84 | -90 | -83 | |||||||||||||||
Coupled Cluster | CCD | -92 | -96 | -92 | -96 | -96 | -97 | -96 | -96 | -91 | -97 | -91 | -98 | |||||||
CCSD | -95 | |||||||||||||||||||
CCSD(T) | -89 | -84 | -90 | -83 | ||||||||||||||||
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 | -153 | -157 | -155 | -158 | -150 | -155 | |||
density functional | B3LYP | -96 | -102 | -96 | -102 | -95 | -93 | -99 | ||
PBEPBE | -108 | |||||||||
Moller Plesset perturbation | MP2 | -99 | -111 | -99 | -110 | -97 | -95 | -103 |
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