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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 | -41 |
G3 | -51 | |
G3B3 | -48 | |
G4 | -52 | |
CBS-Q | -54 |
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -332 | -314 | -295 | -317 | -293 | -293 | -290 | -289 | -289 | -291 | -293 | -293 | -290 | -288 | -294 | -290 | -288 | -288 | -288 | -290 |
density functional | LSDA | -62 | -68 | -68 | -71 | -70 | -70 | -72 | -71 | -71 | -72 | -74 | -75 | -73 | -78 | -74 | -72 | -73 | |||
BLYP | -82 | -86 | -85 | -88 | -88 | -88 | -90 | -88 | -88 | -91 | -91 | -92 | -91 | -91 | -91 | ||||||
B1B95 | -100 | -109 | -115 | -111 | -111 | -113 | -112 | -112 | -113 | -111 | -116 | -114 | -113 | -118 | -114 | -113 | -110 | -110 | |||
B3LYP | -106 | -110 | -109 | -111 | -112 | -112 | -113 | -112 | -112 | -115 | -115 | -116 | -115 | -114 | -118 | -115 | -114 | -114 | -114 | ||
B3LYPultrafine | -112 | -115 | -116 | -115 | -118 | -115 | |||||||||||||||
B3PW91 | -112 | -117 | -117 | -118 | -118 | -118 | -119 | -118 | -118 | -121 | -121 | -122 | -121 | -121 | -121 | ||||||
mPW1PW91 | -120 | -124 | -124 | -126 | -126 | -126 | -127 | -126 | -126 | -129 | -129 | -130 | -129 | -132 | -130 | -129 | -129 | ||||
M06-2X | -113 | -122 | -119 | -120 | -116 | -116 | -117 | -119 | -119 | -118 | -121 | -121 | -119 | -123 | -119 | -119 | -119 | ||||
PBEPBE | -85 | -88 | -88 | -90 | -90 | -90 | -92 | -90 | -90 | -93 | -94 | -95 | -94 | -94 | -97 | -94 | -94 | -93 | -94 | ||
PBEPBEultrafine | -90 | -94 | -95 | -94 | -97 | -94 | |||||||||||||||
PBE1PBE | -118 | -122 | -124 | -123 | -123 | -125 | -124 | -124 | -126 | -127 | -128 | -127 | -130 | -127 | |||||||
HSEh1PBE | -118 | 0 | -122 | -124 | -123 | -123 | -124 | -123 | -123 | -126 | -126 | -128 | -127 | -130 | -127 | -126 | -127 | ||||
TPSSh | -114 | -114 | -113 | -115 | -115 | -116 | -115 | -117 | -118 | -119 | -118 | -121 | -119 | ||||||||
wB97X-D | -128 | -129 | -129 | -128 | -131 | -129 | -131 | -131 | |||||||||||||
B97D3 | -133 | -119 | -126 | -116 | -130 | ||||||||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 5 | -23 | -51 | -23 | -40 | -40 | -43 | -41 | -41 | -36 | -45 | -43 | -35 | -30 | -40 | -33 | -29 | -37 | -35 | |
MP2=FULL | 6 | -22 | -50 | -22 | -39 | -39 | -42 | -39 | -39 | -34 | -43 | -42 | -34 | -29 | -39 | -32 | -27 | -34 | -32 | ||
MP3 | -94 | -94 | -99 | -98 | -90 | -90 | -88 | ||||||||||||||
MP3=FULL | -94 | -95 | -99 | -97 | -89 | ||||||||||||||||
MP4 | -3 | -16 | -18 | -21 | -21 | -17 | -22 | -16 | -19 | -18 | |||||||||||
MP4=FULL | -2 | -15 | -17 | -21 | -16 | -21 | -15 | ||||||||||||||
B2PLYP | -55 | -63 | -77 | -64 | -77 | -77 | -80 | -79 | -79 | -81 | -82 | -82 | -82 | -84 | -82 | -82 | -82 | ||||
B2PLYP=FULL | -54 | -63 | -76 | -64 | -77 | -77 | -80 | -79 | -79 | -80 | -82 | -82 | -81 | -84 | -81 | ||||||
Configuration interaction | CID | -115 | -123 | -116 | -119 | -121 | |||||||||||||||
CISD | -112 | -119 | -113 | -119 | -121 | ||||||||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -58 | -68 | -59 | -69 | -69 | -72 | -73 | -73 | -76 | -76 | -77 | -77 | -80 | -78 | -78 | -78 | ||||
QCISD(T) | -49 | -54 | -55 | -53 | -58 | -53 | -53 | -53 | |||||||||||||
Coupled Cluster | CCD | -77 | -88 | -76 | -82 | -82 | -83 | -84 | -84 | -83 | -88 | -87 | -84 | -87 | -83 | -84 | -83 | ||||
CCSD | -89 | -96 | -96 | -95 | -94 | -98 | -96 | -94 | -96 | -96 | |||||||||||
CCSD=FULL | -89 | -96 | -96 | -95 | -94 | -98 | -95 | -93 | |||||||||||||
CCSD(T) | -56 | -61 | -62 | -60 | -58 | -64 | -60 | -58 | -60 | -60 | |||||||||||
CCSD(T)=FULL | 10235 | -62 | -62 | -60 | -58 | -64 | -59 | -57 | -78 | -78 | |||||||||||
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 | cc-pV(T+d)Z | aug-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 | -310 | -293 | -312 | -294 | -311 | -313 | -288 | ||
density functional | B3LYP | -118 | -122 | -119 | -123 | -63 | -111 | -114 | ||
PBEPBE | -144 | |||||||||
Moller Plesset perturbation | MP2 | -30 | -52 | -23 | -45 | -23 | -26 | -37 |
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