III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2N4 (1H-Tetrazole)
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 | -0.001245 | -0.008799 | -0.008799 | -0.006010 | -0.018683 | -0.019019 | -0.020041 | -0.094035 | -0.094372 | -0.043810 | -0.086063 | -0.011597 | -0.071030 | -0.013494 | -0.083475 |
MP3=FULL | -0.017939 | -0.019315 | -0.089169 | -0.010779 | -0.072409 | |||||||||||
MP4=FULL | -0.008315 | -0.017887 | -0.097327 | -0.010685 | -0.072347 | -0.012562 | ||||||||||
B2PLYP=FULL | -0.000372 | -0.002606 | -0.002606 | -0.001776 | -0.005502 | -0.005598 | -0.005897 | -0.026736 | -0.026836 | -0.012671 | -0.024497 | -0.003426 | -0.020594 | -0.003988 | -0.024116 | |
Coupled Cluster | CCSD=FULL | -0.017654 | -0.088881 | -0.010495 | -0.071801 | -0.012346 | ||||||||||
CCSD(T)=FULL | -0.017845 | -0.089432 | -0.010636 | -0.072324 | 0.029809 | |||||||||||
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 |