![]() |
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) | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0003 | -0.0016 | 0.0023 | -0.0006 | -0.0251 | 0.0023 | 0.0023 | -0.0241 | 0.0003 | 0.0089 | -0.0010 | 0.0017 | 0.0045 | 0.0031 | 0.0021 | 0.0124 | 0.0041 | 0.0032 | 0.0065 | 0.0106 | 0.0017 | 0.0058 |
MP3=FULL | 0.0099 | 0.0016 | -0.0013 | 0.0015 | 0.0031 | 0.0075 | |||||||||||||||||
MP4=FULL | -0.0017 | 0.0014 | -0.0005 | 0.0019 | 0.0041 | 0.0020 | 0.0077 | 0.0091 | |||||||||||||||
B2PLYP=FULL | 0.0000 | -0.0003 | 0.0004 | -0.0001 | 0.0007 | 0.0007 | 0.0007 | 0.0001 | 0.0001 | 0.0025 | -0.0002 | 0.0006 | -0.0148 | 0.0006 | 0.0022 | 0.0028 | |||||||
Coupled Cluster | CCSD=FULL | 0.0021 | -0.0004 | 0.0019 | 0.0040 | 0.0028 | 0.0020 | 0.0070 | 0.0036 | 0.0089 | |||||||||||||
CCSD(T)=FULL | 0.0020 | -0.0008 | 0.0020 | 0.0039 | 0.0031 | 0.0020 | 0.0072 | 0.0033 | 0.0018 | 0.0038 | 0.0090 | 0.0019 | 0.0044 | ||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |