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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 | 32 |
---|---|---|
G2MP2 | 29 | |
G2 | 29 | |
G3 | 18 | |
G3B3 | 10 | |
G4 | 10 | |
CBS-Q | 39 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -19 | -3 | -3 | -4 | -2 | -2 | -2 | -3 | -3 | -2 | -5 | -2 | -2 | -3 | -2 | -2 | -3 |
ROHF | -210 | -210 | -212 | -212 | -212 | -206 | -208 | -208 | -209 | -205 | -206 | -206 | -201 | -204 | -206 | |||
density functional | LSDA | 7 | 26 | 26 | 27 | 31 | 31 | 31 | 30 | 30 | 32 | 30 | 30 | 30 | 31 | 30 | ||
BLYP | -0 | 42 | 42 | 41 | 46 | 46 | 47 | 45 | 45 | 47 | 43 | 45 | 46 | |||||
B1B95 | -62 | -34 | -34 | -34 | -29 | -29 | -26 | -28 | -28 | -26 | -27 | -28 | -26 | 2144 | -26 | |||
B3LYP | -40 | -12 | -12 | -13 | -6 | -6 | -4 | -6 | -6 | -4 | -5 | -6 | -4 | -4 | -4 | -4 | -4 | |
B3LYPultrafine | -12 | -6 | -6 | -4 | -6 | -5 | -6 | -4 | -4 | -4 | ||||||||
B3PW91 | -65 | -36 | -36 | -35 | -29 | -29 | -27 | -28 | -28 | -26 | -28 | -28 | -26 | |||||
mPW1PW91 | -75 | -43 | -43 | -44 | -36 | -36 | -34 | -35 | -35 | -33 | -36 | -35 | -34 | -33 | -33 | |||
M06-2X | 14 | -29 | -29 | -33 | -27 | -27 | -22 | 32 | 32 | -24 | -26 | 33 | -24 | -23 | -23 | |||
PBEPBE | -21 | 27 | 27 | 27 | 31 | 31 | 31 | 7 | 7 | 10 | 7 | 31 | 8 | 8 | 9 | |||
PBEPBEultrafine | 27 | 31 | 31 | 31 | 7 | 7 | 31 | 8 | 8 | 9 | ||||||||
PBE1PBE | -71 | -39 | -39 | -40 | -32 | -32 | -30 | -31 | -31 | -29 | -32 | -31 | -29 | -29 | -29 | |||
HSEh1PBE | -70 | -38 | -38 | -39 | -31 | -31 | -29 | -30 | -30 | -28 | -31 | 20 | -28 | -28 | -28 | |||
TPSSh | -18 | -18 | -20 | -12 | -12 | -11 | -12 | -14 | -12 | -11 | -10 | -11 | ||||||
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 | ||
Moller Plesset perturbation | MP2 | -23 | -3 | -3 | -4 | 0 | 0 | 1 | 2 | -3 | 1 | 2 | 2 | 2 | 2 | 2 | ||
MP2=FULL | -23 | -3 | -3 | -3 | 0 | 0 | 0 | 1 | 1 | 1 | -3 | 1 | 1 | 1 | 1 | 1 | 1 | |
ROMP2 | -122 | -74 | -74 | -74 | -53 | -53 | -47 | -45 | -45 | -38 | -52 | -46 | -33 | -39 | ||||
MP3 | 2 | 2 | -1 | 3 | 4 | |||||||||||||
MP3=FULL | 1 | 2 | -1 | 3 | 2 | |||||||||||||
MP4 | -1 | 3 | 4 | 0 | 5 | 5 | 6 | 6 | ||||||||||
MP4=FULL | -1 | 3 | 4 | 5 | 4 | 5 | 4 | |||||||||||
B2PLYP | -1 | -21 | -21 | -21 | -12 | -12 | 21 | 21 | 21 | 23 | 17 | 21 | 22 | 22 | 22 | |||
B2PLYP=FULL | -1 | -20 | -20 | -21 | -12 | -12 | 21 | 21 | 21 | 22 | 17 | 21 | 22 | 22 | 22 | |||
Configuration interaction | CID | 0 | 0 | 0 | 3 | 4 | ||||||||||||
CISD | 4 | 4 | 4 | 7 | 7 | |||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | 7 | 7 | 7 | 12 | 12 | 12 | 13 | 13 | 15 | 10 | 14 | 15 | 15 | 16 | |||
QCISD(T) | 15 | 13 | 17 | 19 | 18 | 19 | ||||||||||||
QCISD(T)=FULL | 14 | 15 | 17 | 17 | 18 | 18 | 17 | 18 | ||||||||||
QCISD(TQ) | 19 | 117 | 18 | 21 | 20 | 22 | -323 | |||||||||||
QCISD(TQ)=FULL | 15 | 16 | 18 | 18 | 19 | 19 | 18 | 19 | ||||||||||
Coupled Cluster | CCD | 1 | 1 | 1 | 4 | 4 | 4 | 5 | 5 | 6 | 2 | 6 | 6 | 6 | 6 | |||
CCSD | 11 | 9 | 13 | 14 | 14 | 15 | 15 | 15 | ||||||||||
CCSD=FULL | 11 | 9 | 13 | 12 | 13 | 14 | 13 | 13 | ||||||||||
CCSD(T) | 14 | 12 | 17 | 18 | 19 | 18 | 19 | 19 | ||||||||||
CCSD(T)=FULL | 14 | 12 | 16 | 16 | 17 | 18 | 17 | 17 | ||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -5 | -2 | -6 | -3 | -4 | -4 | |||
density functional | B3LYP | -18 | -10 | -19 | -12 | -13 | -12 | |||
Moller Plesset perturbation | MP2 | -4 | 1 | -5 | 1 | -3 | -3 |
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