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--- ncpchem:chiral_field [2025/07/23 12:03]
47.128.49.58 old revision restored (2024/12/25 21:41)
+++ ncpchem:chiral_field [2025/07/26 22:37] (current)
168.181.203.162 old revision restored (2025/07/08 00:56)
@@ Line 67: / Line 67: @@
 </WRAP>
 <WRAP column 500px>
-r(C<sub>1</sub>-Br): 1.945 Å\\
+r(C-Br): 1.945 Å\\
-r(C<sub>1</sub>-Cl): 1.766 Å\\
+r(C-Cl): 1.766 Å\\
-r(C<sub>1</sub>-H):  1.087 Å\\
+r(C-H):  1.087 Å\\
-Total energy: -3206.489586 hartree\\
+Total E<sub>PV</sub> = 1.001E-18 au\\
-HOMO-LUMO gap: 0.248490 hartree\\
+Central carbon: 5.523E-20 au\\
-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 101: / Line 99: @@
 </WRAP>
 <WRAP column 500px>
-r(C<sub>1</sub>-Br): 4.469 Å\\
-r(C<sub>1</sub>-Cl): 4.316 Å\\
+r(C-Br): 4.469 Å\\
-r(C<sub>1</sub>-H):  3.744 Å\\
+r(C-Cl): 4.316 Å\\
-Total energy: -3510.990470 hartree\\
+r(C-H):  3.744 Å\\
-HOMO-LUMO gap: 0.242571 hartree\\
+Total E<sub>PV</sub> = 1.629E-20 au\\
-Total E<sub>PV</sub> = 1.629E-20 hartree\\
+Central carbon: 2.905E-23 au\\
-E<sub>PV</sub> (central carbon C<sub>1</sub>): 2.905E-23 hartree\\
 </WRAP>
 </WRAP>
@@ Line 143: / Line 140: @@
 </WRAP>
 <WRAP column 500px>
+Total E<sub>PV</sub> = -9.436E-23 au\\
-r(C<sub>1</sub>-Br): 7.035 Å\\
+Centrl carbon: -3.737E-25 au\\
-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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