Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G4 | 19 |
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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
density functional | LSDA | -307 | ||||||||||||||||
BLYP | -277 | |||||||||||||||||
B1B95 | -88 | |||||||||||||||||
B3LYPultrafine | -79 | -94 | -96 | -95 | -94 | -98 | -96 | -100 | -96 | |||||||||
B3PW91 | -95 | |||||||||||||||||
mPW1PW91 | -104 | -110 | -107 | |||||||||||||||
M06-2X | -60 | -84 | -84 | -89 | -94 | -96 | -98 | -98 | -97 | -96 | -99 | -98 | -101 | -98 | ||||
PBEPBE | -61 | -67 | -63 | |||||||||||||||
PBEPBEultrafine | -47 | -339 | -62 | -64 | -62 | -61 | -65 | -63 | -67 | -63 | ||||||||
PBE1PBE | -68 | -86 | -86 | -91 | -101 | -103 | -102 | -102 | -106 | -101 | -105 | -103 | -107 | -104 | ||||
HSEh1PBE | -68 | -0 | -86 | -91 | -101 | -101 | -102 | -102 | -106 | -101 | -105 | 0 | -107 | -104 | ||||
TPSSh | -79 | -79 | -83 | -93 | -93 | -95 | -94 | -93 | -97 | -95 | -98 | -95 | ||||||
Moller Plesset perturbation | MP2=FULL | 26 | 30 | |||||||||||||||
MP3 | -115 | -103 | -106 | -103 | ||||||||||||||
MP3=FULL | -100 | -103 | -103 | -105 | -101 | |||||||||||||
MP4 | 47 | 36 | 46 | 33 | 45 | |||||||||||||
MP4=FULL | 74 | 44 | 44 | 37 | 48 | 33 | 48 | |||||||||||
B2PLYP | 8 | -17 | -17 | -23 | -37 | -38 | -41 | -37 | -41 | -38 | -44 | -39 | ||||||
B2PLYP=FULL | 8 | -17 | -23 | -37 | -38 | -38 | -40 | -37 | -41 | -38 | -44 | -38 | ||||||
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 | -17 | -28 | -26 | ||||||||||||||
QCISD(T) | 16 | |||||||||||||||||
QCISD(T)=FULL | 17 | 12 | 9 | 12 | 13 | 4 | 12 | 13 | ||||||||||
QCISD(TQ) | 6 | 1 | -1 | -1 | 0 | -6 | -2 | 2 | ||||||||||
QCISD(TQ)=FULL | 7 | 2 | -1 | 1 | 2 | -6 | 1 | 12 | ||||||||||
Coupled Cluster | CCD | -48 | ||||||||||||||||
CCSD | -27 | -32 | -34 | -34 | -37 | -35 | -34 | |||||||||||
CCSD=FULL | -24 | -28 | -32 | -33 | -34 | -37 | -33 | -34 | ||||||||||
CCSD(T) | 14 | |||||||||||||||||
CCSD(T)=FULL | 14 | 7 | 11 | 2 | 10 | 10 | ||||||||||||
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 |
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