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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 | G2 | 81 |
G3 | 70 | |
G3B3 | 69 | |
G4 | 74 | |
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 | -57 | -49 | -49 | -53 | -29 | -30 | -26 | -23 | -25 | -22 | -25 | -23 | -21 | -20 | -17 | -19 | -19 | -19 | |
density functional | LSDA | 51 | 39 | 52 | 53 | |||||||||||||||
BLYP | 100 | 87 | 87 | 82 | 95 | 94 | 95 | 96 | 93 | 99 | 93 | 96 | ||||||||
B1B95 | 65 | 53 | 53 | 49 | 63 | 57 | 63 | 65 | 63 | 67 | 64 | 65 | 67 | 66 | ||||||
B3LYP | 85 | 75 | 75 | 70 | 85 | 84 | 86 | 87 | 85 | 89 | 85 | 85 | 87 | 88 | 88 | 88 | 88 | |||
B3LYPultrafine | 85 | 88 | ||||||||||||||||||
B3PW91 | 50 | 40 | 40 | 37 | 52 | 50 | 52 | 54 | 52 | 56 | 53 | 54 | ||||||||
mPW1PW91 | 44 | 36 | 36 | 32 | 47 | 46 | 48 | 50 | 48 | 52 | 49 | 50 | ||||||||
M06-2X | 60 | 73 | ||||||||||||||||||
PBEPBE | 61 | 51 | 51 | 45 | 58 | 57 | 58 | 60 | 58 | 62 | 58 | 60 | ||||||||
PBE1PBE | 49 | |||||||||||||||||||
TPSSh | 60 | 59 | 63 | 61 | ||||||||||||||||
wB97X-D | 44 | 58 | 59 | 60 | 59 | 58 | 62 | 62 | ||||||||||||
B97D3 | 74 | 80 | 80 | 82 | 84 | 81 | 81 | 81 | 81 | |||||||||||
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 | -25 | -14 | -14 | -17 | 19 | 21 | 26 | 26 | 28 | 35 | 27 | 26 | 40 | 45 | 34 | 43 | 47 | ||
MP2=FULL | -25 | -14 | -14 | -17 | 19 | 21 | 26 | 26 | 28 | 34 | 27 | 39 | 44 | 46 | ||||||
MP3 | 34 | 37 | ||||||||||||||||||
MP3=FULL | 34 | 41 | ||||||||||||||||||
MP4 | 3 | 41 | ||||||||||||||||||
B2PLYP | 79 | |||||||||||||||||||
Configuration interaction | CID | 5 | 5 | 3 | 41 | 47 | ||||||||||||||
CISD | 5 | 5 | 3 | 40 | 46 | |||||||||||||||
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 | 8 | 534 | 6 | 44 | 47 | 51 | 50 | 53 | 60 | 53 | 63 | ||||||||
QCISD(T) | 46 | 55 | 66 | 62 | 68 | |||||||||||||||
Coupled Cluster | CCD | 8 | 8 | 6 | 44 | 47 | 51 | 51 | 53 | 61 | 53 | 65 | 61 | 67 | ||||||
CCSD | 44 | |||||||||||||||||||
CCSD(T) | 46 | 55 | 66 | 62 | 68 | |||||||||||||||
CCSD(T)=FULL | 46 | |||||||||||||||||||
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 | -42 | -20 | -46 | -25 | -49 | -49 | -21 | ||
density functional | B3LYP | 75 | 89 | 73 | 87 | 67 | 67 | 87 | ||
PBEPBE | 59 | |||||||||
Moller Plesset perturbation | MP2 | -7 | 28 | -8 | 27 | -13 | -12 | 39 |
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