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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 | 95 |
---|---|---|
G2MP2 | 93 |
STO-3G | 3-21G | 3-21G* | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -29 | -9 | 6 | |||||||||||||
ROHF | -37 | ||||||||||||||||
density functional | LSDA | 44 | 47 | 52 | 56 | ||||||||||||
BLYP | 90 | ||||||||||||||||
B3LYP | 86 | ||||||||||||||||
M06-2X | 65 | 70 | |||||||||||||||
PBE1PBE | 47 | ||||||||||||||||
HSEh1PBE | 42 | 48 | 54 | 55 | |||||||||||||
TPSSh | 65 | 64 | 70 | 66 | |||||||||||||
wB97X-D | 56 | 63 | 72 | 71 | 74 | 72 | 72 | 76 | |||||||||
B97D3 | 92 | 92 | 109 | 104 | 111 | 108 | 106 | 110 | |||||||||
STO-3G | 3-21G | 3-21G* | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 13 | 31 | 38 | |||||||||||||
MP2=FULL | 50 | ||||||||||||||||
MP3 | 28 | ||||||||||||||||
MP3=FULL | 25 | 51 | |||||||||||||||
MP4 | 65 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -5 | ||||||||
density functional | B3LYP | 88 | ||||||||
PBEPBE | 60 | |||||||||
Moller Plesset perturbation | MP2 | 49 |
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