III.G.10.a. |
Energy differences between frozen core and full core for MP2/3-21G
For PN+ (benzocyclobutadiene)Energy (hartrees) | |
---|---|
frozen core | -112.9512718 |
correlated core | -112.9560044 |
difference | -0.0047325 |
Energy (hartrees) | |
---|---|
frozen core | -112.9512718 |
correlated core | -112.9558767 |
difference | -0.0046049 |
Energy (hartrees) | |
---|---|
frozen core | -112.9512718 |
correlated core | -112.9558767 |
difference | -0.0046049 |
Energy (hartrees) | |
---|---|
frozen core | -112.9511339 |
correlated core | -112.9560044 |
difference | -0.0048704 |
Energy (hartrees) | |
---|---|
frozen core | -112.9511339 |
correlated core | -112.9558767 |
difference | -0.0047428 |
Energy (hartrees) | |
---|---|
frozen core | -112.9511339 |
correlated core | -112.9558767 |
difference | -0.0047428 |
Energy (hartrees) | |
---|---|
frozen core | -112.9511339 |
correlated core | -112.9560044 |
difference | -0.0048704 |
Energy (hartrees) | |
---|---|
frozen core | -112.9511339 |
correlated core | -112.9558767 |
difference | -0.0047428 |
Energy (hartrees) | |
---|---|
frozen core | -112.9511339 |
correlated core | -112.9558767 |
difference | -0.0047428 |
Energy (hartrees) | |
---|---|
frozen core | -112.9512709 |
correlated core | -112.9560044 |
difference | -0.0047335 |
Energy (hartrees) | |
---|---|
frozen core | -112.9512709 |
correlated core | -112.9560044 |
difference | -0.0047335 |
Energy (hartrees) | |
---|---|
frozen core | -112.9512724 |
correlated core | -112.9560044 |
difference | -0.0047320 |
Energy (hartrees) | |
---|---|
frozen core | -112.9512724 |
correlated core | -112.9560044 |
difference | -0.0047320 |