Energy differences between frozen core and full core for CCSD(T)/6-311+G(3df,2p)
For (Oxazole, 4,5-dihydro-2-methyl-)
|
Energy (hartrees) |
frozen core |
-323.7183097 |
correlated core |
-324.0322187 |
difference |
-0.3139091 |
|
Energy (hartrees) |
frozen core |
-323.7183097 |
correlated core |
-324.0322186 |
difference |
-0.3139089 |
|
Energy (hartrees) |
frozen core |
-323.7183097 |
correlated core |
-324.0322187 |
difference |
-0.3139091 |
|
Energy (hartrees) |
frozen core |
-323.7183097 |
correlated core |
-324.0322186 |
difference |
-0.3139089 |
|
Energy (hartrees) |
frozen core |
-323.7183097 |
correlated core |
-324.0322187 |
difference |
-0.3139091 |
|
Energy (hartrees) |
frozen core |
-323.7183097 |
correlated core |
-324.0322186 |
difference |
-0.3139089 |