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 | 33 |
---|---|---|
G2MP2 | 35 | |
G2 | 31 | |
G3 | 20 | |
G3B3 | 19 | |
G4 | 20 | |
CBS-Q | 26 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -317 | -226 | -226 | -230 | -348 | -217 | -212 | -211 | -211 | -209 | -214 | -204 | -209 | -211 | -203 | -209 | -211 | -209 | -332 | |
density functional | LSDA | -45 | -15 | -15 | -12 | -4 | -4 | -5 | -10 | -10 | -2 | -11 | -4 | -9 | -4 | -10 | -9 | ||||
BLYP | -20 | 12 | 12 | 13 | 21 | 21 | 20 | 15 | 15 | 22 | 15 | 21 | 16 | 16 | |||||||
B1B95 | -198 | -31 | -31 | -31 | -194 | -190 | -116 | -26 | -26 | -20 | -32 | -190 | -29 | -24 | -29 | -29 | |||||
B3LYP | -182 | -22 | -22 | -22 | -13 | -13 | -17 | -17 | -11 | -18 | -11 | -16 | -17 | -11 | -17 | -17 | -16 | ||||
B3LYPultrafine | -22 | -13 | -13 | -13 | -17 | -18 | -11 | -16 | -11 | -17 | |||||||||||
B3PW91 | -94 | -52 | -52 | -51 | -41 | -41 | -41 | -45 | -45 | -38 | -46 | -39 | -44 | -44 | |||||||
mPW1PW91 | -215 | -61 | -61 | -60 | -50 | -50 | -50 | -53 | -53 | -47 | -54 | -48 | -52 | -48 | -52 | -52 | |||||
M06-2X | -97 | -45 | -45 | -49 | -41 | -41 | -40 | -46 | -46 | -42 | -47 | -40 | -45 | -40 | -45 | ||||||
PBEPBE | -50 | -15 | -15 | -14 | -5 | -5 | -6 | -10 | -10 | -3 | -11 | -5 | -9 | -6 | -9 | -9 | |||||
PBEPBEultrafine | -15 | -5 | -5 | -6 | -10 | -11 | -5 | -9 | -6 | -9 | |||||||||||
PBE1PBE | -103 | -55 | -55 | -55 | -44 | -44 | -44 | -48 | -48 | -42 | -49 | -42 | -46 | -42 | -46 | ||||||
HSEh1PBE | -101 | 0 | -54 | -53 | -43 | -43 | -43 | -46 | -46 | -40 | -47 | -40 | 0 | -41 | -45 | ||||||
TPSSh | -33 | -33 | -35 | -26 | -26 | -26 | -30 | -24 | -31 | -25 | -29 | -25 | -29 | ||||||||
wB97X-D | -72 | -62 | -62 | -63 | -65 | -62 | -63 | -205 | |||||||||||||
B97D3 | 35 | 32 | 33 | 34 | 33 | 33 | 33 | 32 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -118 | -65 | -65 | -66 | -232 | -46 | -43 | -222 | -39 | -36 | -43 | -37 | -34 | -33 | -35 | -33 | -32 | -34 | ||
MP2=FULL | -117 | -64 | -64 | -65 | -47 | -47 | -45 | -38 | -38 | -38 | -44 | -36 | -37 | -35 | -35 | -36 | -34 | -37 | |||
MP3 | -27 | -228 | -25 | -15 | -20 | ||||||||||||||||
MP3=FULL | -228 | -224 | -27 | -15 | -25 | ||||||||||||||||
MP4 | -12 | 6 | 12 | 7 | 16 | 12 | 16 | 12 | |||||||||||||
MP4=FULL | -12 | 4 | 11 | 15 | 8 | 16 | 8 | ||||||||||||||
B2PLYP | -61 | -20 | -20 | -21 | -10 | -10 | -8 | -9 | -9 | -5 | -11 | -5 | -7 | -5 | -7 | ||||||
B2PLYP=FULL | -61 | -20 | -20 | -20 | -10 | -10 | -9 | -9 | -9 | -5 | -12 | -4 | -8 | -5 | -8 | ||||||
Configuration interaction | CID | -53 | -53 | -54 | -46 | -41 | |||||||||||||||
CISD | -41 | -41 | -41 | -36 | -33 | ||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -21 | -21 | -21 | -12 | -12 | -12 | -9 | -9 | -9 | -13 | -3 | -10 | -3 | -10 | -10 | |||||
QCISD(T) | 13 | 13 | 21 | 18 | 22 | 18 | |||||||||||||||
Coupled Cluster | CCD | -39 | -39 | -39 | -28 | -28 | -28 | -23 | -23 | -25 | -28 | -17 | -26 | -17 | -26 | ||||||
CCSD | -18 | -19 | -8 | -15 | -17 | -8 | -15 | -17 | |||||||||||||
CCSD=FULL | -20 | -21 | -8 | -20 | -22 | -9 | -20 | -22 | |||||||||||||
CCSD(T) | 10 | 10 | 19 | 15 | 15 | 19 | 15 | 15 | 15 | ||||||||||||
CCSD(T)=FULL | 8 | 9 | 18 | 12 | 12 | 19 | 12 | 12 | 12 | ||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -202 | -190 | -220 | -212 | -221 | -221 | -333 | ||
density functional | B3LYP | -8 | 1 | -22 | -16 | -17 | -17 | -17 | ||
PBEPBE | -10 | |||||||||
Moller Plesset perturbation | MP2 | -52 | -34 | -55 | -40 | -58 | -57 | -212 |
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