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 | 94 |
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 | 205 | 273 | 273 | 260 | 0 | 262 | 269 | 272 | 272 | 252 | 0 | 268 | 258 | 261 | 267 | 265 | 265 | -266 | |
density functional | LSDA | -71 | -80 | -80 | -77 | -75 | -75 | -56 | -66 | -66 | -73 | -69 | -67 | -63 | -56 | -58 | -59 | |||
BLYP | -43 | -52 | -52 | -46 | 43 | -43 | -21 | -36 | -36 | -40 | -39 | -35 | ||||||||
B1B95 | -36 | 10 | 10 | 14 | 14 | 35 | 23 | 23 | 14 | 20 | 21 | 26 | 35 | |||||||
B3LYP | -37 | 4 | 4 | 8 | 10 | 10 | 29 | 18 | 18 | 10 | 0 | 15 | 15 | 20 | 29 | 26 | 26 | |||
B3LYPultrafine | 10 | 26 | ||||||||||||||||||
B3PW91 | -24 | 21 | 21 | 23 | 25 | 25 | 42 | 34 | 34 | 25 | 31 | 32 | ||||||||
mPW1PW91 | -9 | 37 | 37 | 38 | 40 | 40 | 56 | 49 | 49 | 40 | 46 | 46 | ||||||||
M06-2X | -29 | |||||||||||||||||||
PBEPBE | -36 | -42 | -42 | -36 | -33 | -33 | -13 | -25 | -25 | -30 | -29 | -24 | -18 | -13 | ||||||
PBE1PBE | 0 | |||||||||||||||||||
TPSSh | 16 | 30 | 16 | 22 | ||||||||||||||||
wB97X-D | -31 | -29 | -47 | -42 | -73 | -47 | -35 | -44 | ||||||||||||
B97D3 | 51 | 46 | 26 | 38 | 25 | -10 | 39 | -614 | ||||||||||||
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 | -77 | -77 | -43 | -46 | -46 | -18 | -31 | -31 | -52 | 0 | -36 | -42 | -45 | -31 | -41 | ||||
MP2=FULL | -77 | -77 | -44 | -47 | -47 | -21 | -33 | -33 | -53 | -36 | -44 | -48 | 44 | |||||||
MP3 | 114 | 114 | ||||||||||||||||||
MP3=FULL | 112 | 113 | ||||||||||||||||||
B2PLYP | -17 | |||||||||||||||||||
Configuration interaction | CID | 94 | 94 | 97 | 98 | 113 | ||||||||||||||
CISD | 70 | 70 | 74 | 83 | 98 | |||||||||||||||
Coupled Cluster | CCD | 68 | 68 | 73 | 71 | 71 | 83 | 86 | 86 | 55 | 82 | 66 | 73 | 67 | ||||||
CCSD | 56 | |||||||||||||||||||
CCSD(T) | 4 | 5 | 8 | 10 | ||||||||||||||||
CCSD(T)=FULL | 3522 | 7 | ||||||||||||||||||
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 | 277 | 278 | 261 | 265 | 270 | 271 | -257 | ||
density functional | B3LYP | 38 | 40 | 35 | 36 | 18 | 19 | -28 | ||
PBEPBE | 7 | |||||||||
Moller Plesset perturbation | MP2 | -24 | -32 | -16 | -25 | -31 | -28 | 16 |
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