Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.0001 | 0.0000 | -0.0000 | 0.0002 | 0.0006 | 0.0014 | 0.0015 | 0.0092 | 0.0047 | 0.0074 | 0.0091 | 0.0091 | 0.0025 | 0.0037 | 0.0004 | 0.0198 | 0.0336 | 0.0123 | 0.0333 | 0.0038 | 0.0080 | 0.0442 | 0.0216 |
MP3=FULL | 0.0026 | -0.0019 | 0.0514 | 0.0234 | ||||||||||||||||||||
MP4=FULL | -0.0001 | -0.0005 | 0.0000 | 0.0003 | 0.0020 | 0.0014 | 0.0017 | 0.0022 | 0.0050 | 0.0108 | 0.0098 | 0.0107 | 0.0017 | 0.0035 | 0.0125 | 0.0231 | 0.0402 | 0.0181 | 0.0376 | 0.0534 | 0.0243 | |||
B2PLYP=FULL | 0.0054 | 0.0060 | 0.0012 | 0.0144 | 0.0066 | |||||||||||||||||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0007 | 0.0011 | 0.0028 | 0.0122 | 0.0228 | 0.0408 | 0.0181 | 0.0384 | 0.0544 | 0.0243 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.0001 | 0.0000 | 0.0000 | 0.0003 | 0.0005 | 0.0010 | 0.0011 | 0.0018 | 0.0046 | 0.0079 | 0.0102 | 0.0106 | 0.0017 | 0.0036 | 0.0089 | 0.0223 | 0.0404 | 0.0128 | 0.0377 | ||||
CCSD(T)=FULL | -0.0002 | -0.0004 | -0.0000 | 0.0003 | 0.0011 | 0.0009 | 0.0010 | 0.0022 | 0.0046 | 0.0104 | 0.0102 | 0.0106 | 0.0016 | 0.0032 | 0.0120 | 0.0228 | 0.0404 | 0.0177 | 0.0385 | 0.0036 | 0.0078 | 0.0544 | 0.0243 | |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |