III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For FONO (Nitrosyl hypofluorite)
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000413 | -0.007239 | -0.007239 | -0.004277 | -0.010219 | -0.010219 | -0.011634 | -0.074505 | -0.074505 | -0.026524 | -0.067968 | -0.008312 | -0.050754 | -0.009507 | -0.058185 |
MP3=FULL | -0.009446 | -0.010878 | -0.069664 | -0.007584 | -0.050951 | |||||||||||
MP4=FULL | -0.006683 | -0.009370 | -0.075631 | -0.007504 | -0.050347 | -0.008658 | -0.058057 | |||||||||
B2PLYP=FULL | -0.000120 | -0.002113 | -0.002113 | -0.001242 | -0.002979 | -0.002979 | -0.003393 | -0.020986 | -0.020986 | -0.007624 | -0.019175 | -0.002416 | -0.014601 | -0.002767 | -0.016713 | |
Coupled Cluster | CCSD=FULL | -0.009268 | -0.026101 | -0.069359 | -0.007374 | -0.050282 | -0.008534 | -0.058369 | ||||||||
CCSD(T)=FULL | -0.009377 | -0.069724 | -0.007483 | -0.050670 | -0.008649 | -0.058658 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |