III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NO3+ (nitrogen trioxide cation)
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 | -0.000535 | -0.007300 | -0.007300 | -0.004322 | -0.010755 | -0.010755 | -0.012054 | -0.074360 | -0.074359 | -0.029357 | -0.068186 | -0.008304 | -0.051543 | -0.009933 | -0.061336 |
MP3=FULL | -0.010371 | -0.021952 | ||||||||||||||
MP4=FULL | -0.006747 | -0.010240 | -0.076146 | -0.007683 | -0.052884 | -0.009056 | -0.061831 | |||||||||
Coupled Cluster | CCSD=FULL | -0.010122 | -0.069654 | -0.007556 | -0.052626 | -0.008925 | -0.061663 | |||||||||
CCSD(T)=FULL | -0.010235 | -0.070096 | -0.007673 | -0.053021 | -0.009048 | -0.062024 | ||||||||||
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 |