III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For H2NO3+ (Nitric Acid, Protonated)
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 | -0.000562 | -0.007334 | -0.007334 | -0.004369 | -0.011340 | -0.011579 | -0.012721 | -0.075290 | -0.075492 | -0.030777 | -0.068725 | -0.008896 | -0.055081 | -0.010323 | -0.063874 |
MP3=FULL | -0.010546 | -0.022672 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.010489 | -0.070633 | -0.008074 | -0.055236 | -0.009451 | -0.064571 | |||||||||
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 |