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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0016 | -0.0006 | 0.0095 | 0.0002 | 0.0217 | 0.0217 | 0.0208 | 0.0310 | 0.0310 | 0.0861 | 0.0042 | 0.0101 | 0.0252 | 0.0118 | 0.0094 | 0.0368 | 0.0369 |
MP3=FULL | 0.0179 | 0.0170 | -0.0037 | 0.0082 | 0.0176 | |||||||||||||
MP4=FULL | -0.0006 | 0.0225 | 0.0297 | 0.0100 | 0.0258 | 0.0102 | 0.0374 | |||||||||||
B2PLYP=FULL | 0.0010 | 0.0002 | 0.0031 | 0.0011 | 0.0086 | 0.0086 | 0.0083 | 0.0114 | 0.0114 | 0.0311 | 0.0016 | 0.0035 | 0.0076 | 0.0031 | 0.0110 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0219 | 0.0105 | 0.0224 | 0.0102 | 0.0335 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0190 | 0.0764 | -0.0000 | 0.0094 | 0.0202 | 0.0079 | 0.0086 | 0.0310 | 0.0321 | ||||||||
CCSD(T)=FULL | 0.0218 | -0.0001 | 0.0102 | 0.0221 | 0.0087 | 0.0101 | 0.0332 | 0.0342 | ||||||||||
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 |