III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NH2NO2 (nitramide)
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 | -0.000620 | -0.007249 | -0.007249 | -0.004466 | -0.012042 | -0.012403 | -0.013466 | -0.075287 | -0.075594 | -0.032568 | -0.068825 | -0.009057 | -0.055532 | -0.010427 | -0.064867 |
MP3=FULL | -0.011296 | -0.012712 | -0.070777 | -0.008357 | -0.056164 | |||||||||||
MP4=FULL | -0.006772 | -0.011254 | -0.077263 | -0.008267 | -0.055841 | -0.009603 | -0.065749 | |||||||||
B2PLYP=FULL | -0.000180 | -0.002131 | -0.002131 | -0.001310 | -0.003521 | -0.003625 | -0.003931 | -0.021284 | -0.021377 | -0.009365 | -0.019487 | -0.002646 | -0.016004 | -0.003046 | -0.018626 | |
Coupled Cluster | CCSD=FULL | -0.011128 | -0.032533 | -0.070560 | -0.008157 | -0.055602 | -0.009475 | -0.065576 | ||||||||
CCSD(T)=FULL | -0.011236 | -0.070942 | -0.008266 | -0.055936 | -0.009577 | -0.065890 | ||||||||||
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 |