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ncpchem:chiral_field

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ncpchem:chiral_field [2025/10/07 19:34] – old revision restored (2025/07/07 20:15) 57.141.0.73ncpchem:chiral_field [2025/10/10 04:53] (current) – old revision restored (2023/12/03 10:44) 121.91.169.162
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 </WRAP> </WRAP>
 <WRAP column 500px> <WRAP column 500px>
-r(C<sub>1</sub>-Br): 1.945 Å\\  +Total E<sub>PV</sub> = 1.001E-18 au\\  
-r(C<sub>1</sub>-Cl): 1.766 Å\\  +Central carbon: 5.523E-20 au\\ 
-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>
 </WRAP> </WRAP>
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 </WRAP> </WRAP>
 <WRAP column 500px> <WRAP column 500px>
-r(C<sub>1</sub>-Br): 4.469 Å\\  +Total E<sub>PV</sub> = 1.629E-20 au
-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>
 </WRAP> </WRAP>
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 </WRAP> </WRAP>
 <WRAP column 500px> <WRAP column 500px>
- +Total E<sub>PV</sub> = -9.436E-23 au
-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>
 </WRAP> </WRAP>
ncpchem/chiral_field.1759865661.txt.gz · Last modified: by 57.141.0.73