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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 | |
---|---|---|
composite | G2 | -10 |
G3 | -22 | |
G3B3 | -42 | |
CBS-Q | -13 |
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 | -80 | -260 | -260 | -254 | -97 | -243 | -237 | -238 | -238 | -239 | -245 | -243 | -237 | -234 | -239 | -235 | -234 | -235 | |
ROHF | -260 | -260 | -253 | -247 | -247 | -241 | -242 | -242 | -245 | -247 | -243 | -234 | -243 | -241 | -234 | |||||
density functional | LSDA | 17 | 15 | 15 | 15 | 17 | 17 | 18 | 20 | 20 | 19 | 15 | 14 | 19 | 15 | 20 | ||||
BLYP | -4 | -1 | -1 | -4 | -2 | -2 | -2 | 2 | 2 | -1 | -6 | -4 | 1 | |||||||
B1B95 | -36 | -35 | -35 | -35 | -34 | -34 | -32 | -32 | -32 | -44 | -37 | -32 | -37 | -37 | ||||||
B3LYP | -31 | -31 | -31 | -33 | -31 | -31 | -30 | -28 | -28 | -29 | -35 | -33 | -29 | -27 | -34 | -28 | -27 | |||
B3LYPultrafine | -31 | -33 | -29 | -34 | -28 | |||||||||||||||
B3PW91 | -39 | -39 | -39 | -41 | -40 | -40 | -39 | -38 | -38 | -38 | -45 | -42 | -38 | |||||||
mPW1PW91 | -45 | -45 | -45 | -48 | -47 | -47 | -47 | -45 | -45 | -45 | -53 | -49 | -46 | -50 | -45 | |||||
M06-2X | -44 | -40 | -40 | -42 | -42 | -42 | -41 | -41 | -41 | -39 | -42 | -44 | -40 | -44 | -39 | |||||
PBEPBE | -10 | -8 | -8 | -11 | -9 | -9 | -9 | -6 | -6 | -7 | -14 | -11 | -7 | -13 | -7 | |||||
PBEPBEultrafine | -9 | -11 | -7 | -13 | -7 | |||||||||||||||
PBE1PBE | -43 | -44 | -44 | -46 | -45 | -45 | -45 | -43 | -43 | -43 | -51 | -47 | -44 | -48 | -43 | |||||
HSEh1PBE | -42 | -43 | -43 | -45 | -44 | -44 | -44 | -43 | -43 | -42 | -51 | -47 | -43 | |||||||
TPSSh | -16 | |||||||||||||||||||
wB97X-D | -50 | -48 | -47 | -47 | -54 | -47 | -48 | -47 | ||||||||||||
B97D3 | -4 | -3 | -1 | 2 | 2 | -5 | 1 | 1 | ||||||||||||
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 | -67 | -74 | -74 | -70 | 24 | -58 | -54 | 28 | -54 | -45 | -63 | -60 | -42 | -33 | -52 | -37 | -31 | ||
MP2=FULL | -67 | -74 | -74 | -70 | -57 | -57 | -53 | -53 | -53 | -41 | -63 | -59 | -39 | -32 | -49 | -33 | -29 | |||
ROMP2 | -70 | -55 | -55 | -56 | -50 | -50 | -46 | -47 | -47 | -37 | -56 | -51 | -35 | -43 | ||||||
MP3 | -93 | -9 | ||||||||||||||||||
MP3=FULL | -8 | -3 | ||||||||||||||||||
MP4 | -48 | -44 | -41 | -52 | -47 | -32 | -43 | -28 | ||||||||||||
MP4=FULL | -48 | -43 | -40 | -46 | -29 | -40 | -25 | |||||||||||||
Configuration interaction | CID | -117 | -117 | -115 | -109 | -107 | ||||||||||||||
CISD | -93 | -93 | -94 | -97 | -96 | |||||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | -23 | -23 | -29 | -41 | -41 | -41 | -41 | -41 | -39 | -49 | -42 | -42 | -43 | -40 | |||||
QCISD(T) | -31 | -34 | -31 | -21 | -33 | -19 | ||||||||||||||
Coupled Cluster | CCD | -100 | -100 | -97 | -90 | -90 | -87 | -88 | -88 | -79 | -97 | -93 | -79 | -86 | -75 | |||||
CCSD | -70 | -77 | -71 | -63 | -58 | -68 | -60 | -57 | ||||||||||||
CCSD=FULL | -69 | -77 | -71 | -60 | -57 | -66 | -57 | -56 | ||||||||||||
CCSD(T) | -37 | -44 | -38 | -30 | -26 | -38 | -27 | -25 | ||||||||||||
CCSD(T)=FULL | -36 | -44 | -38 | -27 | -25 | -35 | -24 | -23 | ||||||||||||
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 | -253 | -247 | -250 | -244 | -256 | -256 | -239 | ||
density functional | B3LYP | -42 | -44 | -41 | -43 | -35 | -35 | -32 | ||
PBEPBE | -11 | |||||||||
Moller Plesset perturbation | MP2 | -78 | -68 | -67 | -60 | -71 | -70 | -48 |
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