III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NH3COOH+ (protonated Carbamic acid)
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 | -0.000847 | -0.007129 | -0.007129 | -0.004646 | -0.013895 | -0.014551 | -0.015227 | -0.075155 | -0.075704 | -0.033373 | -0.068796 | -0.009498 | -0.057126 | -0.011109 | -0.066655 |
MP3=FULL | -0.013289 | -0.014634 | -0.071037 | -0.008836 | -0.057918 | |||||||||||
MP4=FULL | -0.006738 | -0.013340 | -0.077798 | -0.008799 | -0.057957 | -0.010403 | -0.068178 | |||||||||
B2PLYP=FULL | -0.000252 | -0.002102 | -0.002102 | -0.001368 | -0.004077 | -0.004266 | -0.004463 | -0.021296 | -0.021458 | -0.009617 | -0.019523 | -0.002784 | -0.016482 | -0.003259 | -0.019166 | |
Coupled Cluster | CCSD=FULL | -0.013153 | -0.033455 | -0.070892 | -0.008656 | -0.057509 | -0.010234 | -0.067756 | ||||||||
CCSD(T)=FULL | -0.013300 | -0.071270 | -0.008761 | -0.057961 | -0.010356 | -0.068204 | ||||||||||
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 |