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ncpchem:chiral_field

Differences

This shows you the differences between two versions of the page.

--- ncpchem:chiral_field [2025/09/06 18:09]
57.141.0.70 old revision restored (2025/07/10 11:56)
+++ ncpchem:chiral_field [2025/09/09 22:44] (current)
57.141.0.66 old revision restored (2025/05/22 06:26)
@@ Line 10: / Line 10: @@
 As pointed out by Peter the bond stretching will inevitably lead to a breakdown of the SCF model. Indeed one observes that the HOMO-LUMO gap closes
 and the SCF did not converge beyond scaling factor 1.4
+The CCSD(T) optimized geometry is:\\
+r(C<sub>1</sub>-Br): 1.976 Å\\
+r(C<sub>1</sub>-Cl): 1.776 Å\\
+r(C<sub>1</sub>-H):  1.100 Å\\
 </WRAP>
 </WRAP>

ncpchem/chiral_field.1757174954.txt.gz · Last modified: 2025/09/06 18:09 by 57.141.0.70

ncpchem