III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For HN3 (hydrogen azide)
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(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000615 | -0.005328 | -0.005328 | -0.003493 | -0.010180 | -0.010349 | -0.010973 | -0.056322 | -0.056465 | -0.025224 | -0.067949 | -0.051519 | -0.006903 | -0.041323 | -0.087401 | -0.007612 | -0.048487 | -0.041323 | -0.107744 | -0.149555 | -0.149809 | -0.007901 | -0.050818 | |
MP3=FULL | -0.009676 | -0.019363 | |||||||||||||||||||||||
B2PLYP=FULL | -0.000183 | -0.001577 | -0.001577 | -0.001030 | -0.003001 | -0.003051 | -0.003233 | -0.015998 | -0.016042 | -0.007306 | -0.019438 | -0.014647 | -0.002038 | -0.012006 | -0.002250 | -0.014038 | -0.002334 | -0.014692 | |||||||
Coupled Cluster | CCSD=FULL | -0.009506 | -0.025361 | -0.069724 | -0.053086 | -0.006226 | -0.041664 | -0.089975 | -0.006913 | -0.049355 | -0.091413 | -0.007188 | -0.051813 | ||||||||||||
CCSD(T)=FULL | -0.009612 | -0.070393 | -0.053415 | -0.006306 | -0.042001 | -0.090883 | -0.007006 | -0.049678 | -0.092322 | -0.042001 | -0.112796 | -0.155305 | -0.007286 | -0.052173 | |||||||||||
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(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |