III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G
For ()Energy (hartrees) | |
---|---|
frozen core | -2073.9901129 |
correlated core | -2073.9939507 |
difference | -0.0038379 |
Energy (hartrees) | |
---|---|
frozen core | -2073.9901129 |
correlated core | -2073.9939286 |
difference | -0.0038158 |
Energy (hartrees) | |
---|---|
frozen core | -2073.9900907 |
correlated core | -2073.9939507 |
difference | -0.0038600 |
Energy (hartrees) | |
---|---|
frozen core | -2073.9900907 |
correlated core | -2073.9939286 |
difference | -0.0038379 |