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--- ncpchem:chiral_field [2025/04/23 00:06]
47.128.98.46 old revision restored (2024/11/20 06:07)
+++ ncpchem:chiral_field [2025/04/27 16:20] (current)
13.59.56.153 old revision restored (2025/04/26 17:10)
@@ 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>
@@ Line 55: / Line 60: @@
 {{:ncpchem:chfclbr.png?190}}
 </WRAP>
-<WRAP column 300px>
+<WRAP column 350px>
 <file CHFXopt.xyz>
@@ Line 67: / Line 72: @@
 </WRAP>
 <WRAP column 500px>
+r(C<sub>1</sub>-Br): 1.945 Å\\
+r(C<sub>1</sub>-Cl): 1.766 Å\\
+r(C<sub>1</sub>-H):  1.087 Å\\
+Total energy: -3206.489586 hartree\\
+HOMO-LUMO gap: 0.248490 hartree\\
+Total E<sub>PV</sub> = 1.001E-18 hartree\\
+E<sub>PV</sub> (central carbon C<sub>1</sub>): 5.523E-20 hartree\\
 </WRAP>
 </WRAP>
@@ Line 74: / Line 86: @@
 {{:ncpchem:cb_chfclbr.png?190}}
 </WRAP>
-<WRAP column 300px>
+<WRAP column 350px>
 <file cb_CHFX_Ropt.xyz>
@@ Line 94: / Line 106: @@
 </WRAP>
 <WRAP column 500px>
+r(C<sub>1</sub>-Br): 4.469 Å\\
+r(C<sub>1</sub>-Cl): 4.316 Å\\
+r(C<sub>1</sub>-H):  3.744 Å\\
+Total energy: -3510.990470 hartree\\
+HOMO-LUMO gap: 0.242571 hartree\\
+Total E<sub>PV</sub> = 1.629E-20 hartree\\
+E<sub>PV</sub> (central carbon C<sub>1</sub>): 2.905E-23 hartree\\
 </WRAP>
 </WRAP>
@@ Line 101: / Line 120: @@
 {{:ncpchem:cb2_chfclbr.png?190}}
 </WRAP>
-<WRAP column 300px>
+<WRAP column 350px>
 <file cb2_CHFXopt.xyz>
@@ Line 129: / Line 148: @@
 </WRAP>
 <WRAP column 500px>
+r(C<sub>1</sub>-Br): 7.035 Å\\
+r(C<sub>1</sub>-Cl): 6.882 Å\\
+r(C<sub>1</sub>-H):  6.319 Å\\
+Total energy: -3815.623118 hartree\\
+HOMO-LUMO gap: 0.198085 hartree\\
+Total E<sub>PV</sub> = -9.436E-23 hartree\\
+E<sub>PV</sub> (central carbon C<sub>1</sub>): -3.737E-25 hartree\\
 </WRAP>
 </WRAP>

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