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 | G3B3 | -51 |
G4 | -53 |
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 | 35 | -309 | -312 | -315 | -305 | -297 | -304 | -304 | -300 | -306 | -303 | -301 | -300 | -303 | -301 | -300 | -301 | ||
density functional | LSDA | 374 | -82 | -67 | -75 | -75 | -74 | -78 | -78 | -75 | -79 | -80 | -77 | -82 | -77 | |||||
BLYP | 324 | -81 | -96 | -83 | -91 | -91 | -91 | -94 | -94 | -93 | -95 | -96 | -94 | |||||||
B1B95 | 279 | -118 | -107 | -112 | -112 | -111 | -115 | -115 | -111 | -116 | -115 | -113 | -117 | -114 | ||||||
B3LYP | 288 | -103 | -117 | -106 | -113 | -113 | -112 | -115 | -115 | -114 | -116 | -117 | -115 | -114 | -119 | -115 | -115 | |||
B3LYPultrafine | -113 | -115 | ||||||||||||||||||
B3PW91 | 281 | -112 | -125 | -114 | -120 | -120 | -119 | -123 | -123 | -121 | -124 | -124 | -122 | |||||||
mPW1PW91 | 269 | -119 | -132 | -122 | -128 | -128 | -126 | -130 | -130 | -128 | -131 | -131 | -130 | -133 | -130 | |||||
M06-2X | 243 | -114 | -126 | -138 | -138 | -138 | -137 | -141 | -141 | -139 | -140 | -136 | -142 | -138 | -145 | -138 | ||||
PBEPBE | 325 | -85 | -100 | -87 | -95 | -95 | -94 | -98 | -98 | -96 | -99 | -99 | -98 | -102 | -98 | |||||
PBE1PBE | 273 | -130 | -120 | -126 | -126 | -125 | -128 | -128 | -127 | -129 | -129 | -128 | -131 | -128 | ||||||
HSEh1PBE | 275 | -116 | -130 | -119 | -125 | -125 | -124 | -127 | -127 | -126 | -128 | -129 | -127 | -130 | -127 | |||||
TPSSh | -115 | -113 | -115 | -117 | ||||||||||||||||
wB97X-D | -134 | -130 | -128 | -131 | -132 | -5442 | -130 | -130 | ||||||||||||
B97D3 | -146 | -156 | -152 | -132 | ||||||||||||||||
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 | 281 | -24 | -42 | -24 | -30 | -30 | -32 | -34 | -34 | -24 | -35 | -32 | -30 | ||||||
MP2=FULL | 286 | -23 | -41 | -21 | -26 | -26 | -28 | -30 | -30 | -19 | -34 | -32 | -29 | |||||||
MP3 | 0 | |||||||||||||||||||
MP3=FULL | 0 | 0 | ||||||||||||||||||
MP4 | -7 | -9 | -14 | -3 | ||||||||||||||||
Configuration interaction | CID | -113 | -130 | -115 | -122 | -126 | ||||||||||||||
CISD | -112 | -129 | -114 | -123 | -127 | |||||||||||||||
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 | -67 | -84 | -66 | -79 | -79 | -79 | -85 | -85 | -80 | -84 | -83 | -82 | -86 | -82 | |||||
QCISD(T) | -58 | -61 | -62 | -58 | -65 | -58 | ||||||||||||||
Coupled Cluster | CCD | -75 | -90 | -76 | -83 | -83 | -83 | -87 | -87 | -79 | -88 | -84 | -80 | -84 | -78 | |||||
CCSD(T)=FULL | -62 | -67 | -66 | -61 | -58 | -68 | -56 | |||||||||||||
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 | -309 | -313 | -309 | -317 | -300 | ||||
density functional | B3LYP | -121 | -122 | -113 | -119 | -115 | ||||
Moller Plesset perturbation | MP2 | -35 | -30 | -29 | -33 | -21 |
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