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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 | |
---|---|---|
PM6 | ||
composite | G2 | -4 |
G3 | -19 | |
G3B3 | -30 | |
G4 | -26 | |
CBS-Q | -20 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -566 | -29 | -32 | -64 | -60 | -34 | -34 | -27 | -27 | -38 | -26 | -29 | -30 | -30 | -27 | -29 | -29 | -29 |
density functional | LSDA | -46 | -63 | -63 | -62 | -52 | -52 | -48 | -55 | -55 | |||||||||
B1B95 | -135 | -43 | -47 | -45 | -45 | -45 | -37 | -37 | -47 | -37 | -37 | -37 | -35 | -37 | |||||
B3LYP | -174 | -39 | -42 | -42 | -39 | -39 | -39 | -38 | -38 | -42 | -37 | -38 | -38 | -38 | -37 | -37 | -37 | ||
B3LYPultrafine | -39 | -39 | -39 | -39 | -38 | -37 | -38 | -38 | -37 | -37 | |||||||||
B3PW91 | -133 | -46 | -47 | -52 | -48 | -48 | -48 | -40 | -40 | -50 | -39 | -39 | -40 | -38 | -40 | ||||
mPW1PW91 | -145 | -47 | -48 | -54 | -49 | -49 | -50 | -42 | -42 | -52 | -41 | -41 | -42 | -40 | -42 | ||||
M06-2X | -369 | -38 | -40 | -45 | -38 | -38 | -38 | -32 | -32 | -42 | -29 | -30 | -30 | -28 | -29 | ||||
PBEPBE | -72 | -70 | -65 | -65 | -65 | ||||||||||||||
PBE1PBE | -153 | -49 | -54 | -51 | -51 | -51 | -43 | -43 | -53 | -42 | -42 | -43 | -41 | -43 | |||||
HSEh1PBE | -93 | -48 | -49 | -54 | -50 | -50 | -51 | -43 | -43 | -52 | -42 | -42 | -43 | -40 | -42 | ||||
TPSSh | -152 | -49 | -49 | -54 | -52 | -52 | -53 | -44 | -44 | -55 | -43 | -43 | -44 | -46 | -42 | -44 | -45 | ||
wB97X-D | -226 | -47 | -53 | -45 | -52 | -52 | -52 | -49 | -49 | -51 | -48 | -50 | -49 | -49 | -49 | -49 | -49 | ||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -432 | -40 | -38 | -53 | -32 | -32 | -31 | -31 | -31 | -28 | -32 | -30 | -27 | -23 | -27 | -26 | -24 | |
MP2=FULL | -421 | -40 | -39 | -53 | -35 | -35 | -34 | -33 | -33 | -39 | -32 | -32 | 0 | -28 | -29 | -32 | -31 | ||
MP3 | -25 | -24 | -24 | -22 | -16 | ||||||||||||||
MP3=FULL | -37 | -32 | -48 | -28 | -28 | -26 | -26 | -26 | -27 | -25 | -24 | -20 | -21 | -21 | |||||
MP4 | -36 | -26 | -26 | -26 | -23 | -20 | -19 | ||||||||||||
MP4=FULL | -36 | -28 | -28 | -25 | -22 | -24 | |||||||||||||
B2PLYP | -326 | -40 | -43 | -43 | -40 | -40 | -40 | -39 | -39 | -41 | -39 | -39 | -38 | -37 | -37 | ||||
B2PLYP=FULL | -322 | -40 | -43 | -44 | -40 | -40 | -40 | -39 | -39 | -44 | -39 | -39 | -39 | -38 | -38 | ||||
B2PLYP=FULLultrafine | -322 | -40 | -43 | -44 | -40 | -40 | -39 | -39 | -44 | -39 | -38 | ||||||||
Configuration interaction | CID | -29 | -24 | -47 | -19 | -18 | |||||||||||||
CISD | -32 | -29 | -48 | -26 | -23 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -30 | -27 | -41 | -22 | -22 | -22 | -19 | -19 | -18 | -21 | -18 | -16 | -16 | -16 | ||||
QCISD(T) | -32 | -29 | -31 | -28 | -27 | -25 | -27 | ||||||||||||
QCISD(T)=FULL | -36 | -36 | -30 | -33 | -34 | -28 | -34 | -38 | |||||||||||
QCISD(TQ) | -34 | -34 | -29 | -27 | -29 | ||||||||||||||
QCISD(TQ)=FULL | -38 | -38 | -31 | -34 | -29 | ||||||||||||||
Coupled Cluster | CCD | -23 | -16 | -40 | -10 | -10 | -10 | -10 | -10 | -3 | -10 | -8 | -1 | -5 | -1 | ||||
CCSD | -22 | -18 | -20 | -18 | -16 | -16 | -16 | -15 | |||||||||||
CCSD=FULL | -26 | -31 | -21 | -20 | -21 | -21 | -18 | -23 | -26 | ||||||||||
CCSD(T) | -31 | -31 | -28 | -30 | -27 | -26 | -24 | -26 | -26 | ||||||||||
CCSD(T)=FULL | -35 | -31 | -29 | -32 | -32 | -27 | -33 | -37 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 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 | -17 | -19 | -15 | -14 | -31 | ||||
density functional | B3LYP | -36 | -36 | -14 | -12 | -38 | ||||
PBEPBE | -68 | |||||||||
wB97X-D | -43 | -44 | -46 | -44 | ||||||
Moller Plesset perturbation | MP2 | -29 | -31 | -32 | -32 | -26 |
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