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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0026 | 0.0012 | 0.0035 | 0.0028 | 0.0153 | 0.0153 | 0.0161 | 0.0226 | 0.0226 | 0.0503 | 0.0388 | 0.0003 | 0.0040 | 0.0238 | 0.0154 | 0.0045 | 0.0237 | 0.0226 | 0.0051 | 0.0266 |
B2PLYP=FULL | -0.0015 | 0.0005 | 0.0011 | 0.0020 | 0.0065 | 0.0065 | 0.0068 | 0.0095 | 0.0095 | 0.0186 | 0.0163 | 0.0001 | 0.0014 | 0.0076 | 0.0015 | 0.0080 | 0.0017 | 0.0090 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0134 | 0.0322 | 0.0038 | 0.0188 | 0.0042 | 0.0192 | 0.0048 | 0.0234 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0124 | 0.0446 | 0.0303 | -0.0011 | 0.0034 | 0.0191 | 0.0103 | 0.0039 | 0.0193 | 0.0171 | 0.0044 | 0.0224 | ||||||||
CCSD(T)=FULL | 0.0133 | 0.0322 | -0.0017 | 0.0038 | 0.0188 | 0.0113 | 0.0041 | 0.0192 | 0.0163 | 0.0048 | 0.0238 | ||||||||||
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-pVDZ | daug-cc-pVTZ |