III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For HNO- (Nitrosyl hydride anion)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000192 | -0.003459 | -0.003459 | -0.002077 | -0.005427 | -0.005551 | -0.006068 | -0.037090 | -0.037224 | -0.014335 | -0.004140 | -0.025252 | -0.058285 | -0.059084 |
MP3=FULL | -0.005057 | -0.046798 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.005030 | -0.060145 | -0.060945 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVQZ |