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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 |
semi-empirical | PM3 | |
---|---|---|
composite | G1 | 40 |
G2MP2 | 40 | |
G2 | 38 | |
G3 | 27 | |
G3B3 | 27 | |
G4 | 28 | |
CBS-Q | 30 |
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 | -106 | -86 | -95 | -95 | -74 | -75 | -71 | -67 | -68 | -66 | -69 | -64 | -65 | -65 | -60 | -63 | -64 | -64 | |
density functional | LSDA | 15 | -3 | 4 | 13 | 12 | 15 | 16 | 15 | 20 | 15 | 19 | 19 | 24 | 20 | |||||
BLYP | 27 | 27 | 11 | 16 | 21 | 21 | 23 | 24 | 23 | 27 | 23 | 26 | 25 | |||||||
B1B95 | 3 | -11 | -7 | 6 | 6 | 7 | 11 | 10 | 13 | 9 | 13 | 13 | 17 | 14 | ||||||
B3LYP | 7 | 10 | -5 | -0 | 9 | 9 | 12 | 13 | 12 | 16 | 12 | 15 | 15 | 15 | 19 | 17 | 16 | |||
B3LYPultrafine | 9 | 15 | 15 | 19 | 17 | |||||||||||||||
B3PW91 | -7 | -6 | -20 | -16 | -6 | -6 | -4 | -1 | -2 | 1 | -3 | 1 | 1 | |||||||
mPW1PW91 | -15 | -12 | -26 | -23 | -12 | -12 | -9 | -6 | -7 | -5 | -8 | -4 | -5 | 0 | -3 | |||||
M06-2X | 0 | -1 | -14 | -10 | 5 | 5 | 7 | 8 | 7 | 13 | 7 | 12 | 12 | 17 | 13 | |||||
PBEPBE | 12 | 11 | -5 | -0 | 5 | 5 | 7 | 9 | 8 | 11 | 7 | 11 | 10 | 15 | 11 | |||||
PBEPBEultrafine | 5 | 11 | 10 | 15 | 11 | |||||||||||||||
PBE1PBE | -15 | -26 | -22 | -11 | -11 | -9 | -6 | -7 | -4 | -8 | -4 | -4 | 1 | -3 | ||||||
HSEh1PBE | -15 | -12 | -26 | -22 | -11 | -12 | -9 | -6 | -7 | -4 | -8 | -4 | -4 | 0 | -3 | |||||
TPSSh | -6 | -4 | -0 | -0 | ||||||||||||||||
wB97X-D | -16 | 2 | 4 | 7 | 6 | 4 | 10 | 12 | ||||||||||||
B97D3 | 15 | 7 | 10 | 10 | 13 | 11 | 13 | 14 | ||||||||||||
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 | -55 | -33 | -41 | -41 | -11 | -10 | -5 | -4 | -3 | 6 | -2 | 0 | 10 | 14 | 8 | 13 | 16 | ||
MP2=FULL | -55 | -32 | -40 | -40 | -12 | -10 | -6 | -4 | -3 | 6 | -2 | 0 | 9 | 13 | 8 | 12 | 15 | |||
MP3 | -7 | -6 | ||||||||||||||||||
MP3=FULL | -8 | -2 | ||||||||||||||||||
MP4 | -12 | 5 | 14 | 14 | 17 | 24 | 24 | 27 | ||||||||||||
MP4=FULL | -11 | 4 | 13 | 17 | 22 | 24 | 24 | |||||||||||||
Configuration interaction | CID | -31 | -45 | -39 | -15 | -9 | ||||||||||||||
CISD | -27 | -44 | -36 | -15 | -8 | |||||||||||||||
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 | -15 | -29 | -23 | 1 | 2 | 6 | 7 | 8 | 14 | 8 | 12 | 16 | 17 | 18 | |||||
QCISD(T) | 7 | 15 | 19 | 24 | 25 | 26 | ||||||||||||||
Coupled Cluster | CCD | -22 | -32 | -30 | -1 | -0 | 4 | 5 | 6 | 14 | 6 | 10 | 16 | 18 | 16 | 18 | 19 | |||
CCSD | -1 | 7 | 11 | 15 | 16 | 16 | 16 | 17 | ||||||||||||
CCSD=FULL | -1 | 6 | 10 | 12 | 14 | 16 | 14 | 15 | ||||||||||||
CCSD(T) | 7 | 15 | 18 | 23 | 25 | 24 | 25 | 25 | ||||||||||||
CCSD(T)=FULL | 6 | 14 | 18 | 21 | 23 | 24 | 23 | 70 | ||||||||||||
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 | -86 | -63 | -89 | -67 | -91 | -91 | -65 | ||
density functional | B3LYP | 3 | 14 | 2 | 12 | -1 | -0 | 14 | ||
PBEPBE | 9 | |||||||||
Moller Plesset perturbation | MP2 | -32 | -0 | -31 | 0 | -36 | -34 | 10 |
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