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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | 0.0003 | -0.0019 | 0.0012 | -0.0011 | -0.0240 | 0.0016 | 0.0014 | -0.0270 | 0.0001 | 0.0070 | 0.0032 | -0.0003 | 0.0013 | 0.0039 | 0.0031 | 0.0010 | 0.0033 | 0.0037 | 0.0015 | 0.0051 | 0.0081 | 0.0017 | 0.0039 | -0.0004 | 0.0009 | 0.0064 |
MP3=FULL | 0.0185 | 0.0013 | 0.0022 | -0.0005 | 0.0012 | 0.0029 | 0.0042 | 0.0008 | 0.0057 | ||||||||||||||||||
MP4=FULL | -0.0014 | 0.0014 | -0.0003 | 0.0021 | 0.0013 | 0.0034 | 0.0010 | 0.0065 | 0.0045 | 0.0008 | 0.0066 | ||||||||||||||||
B2PLYP=FULL | 0.0001 | 0.1164 | 0.0005 | -0.0002 | 0.0156 | 0.0005 | 0.0160 | 0.0000 | -0.0000 | 0.0013 | 0.0008 | -0.0001 | 0.0004 | -0.0125 | 0.0003 | 0.0021 | 0.0015 | 0.0003 | 0.0021 | ||||||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0017 | 0.0026 | 0.0013 | 0.0032 | 0.0010 | 0.0066 | 0.0051 | 0.0009 | 0.0066 | |||||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0016 | 0.0060 | 0.0032 | -0.0001 | 0.0013 | 0.0033 | 0.0029 | 0.0011 | 0.0061 | 0.0035 | 0.0049 | 0.0010 | 0.0061 | |||||||||||||
CCSD(T)=FULL | 0.0016 | 0.0026 | -0.0003 | 0.0013 | 0.0033 | 0.0030 | 0.0010 | 0.0065 | 0.0032 | 0.0022 | 0.0048 | 0.0018 | 0.0033 | 0.0009 | 0.0063 | ||||||||||||
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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |