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ncpchem:chiral_field [2024/05/10 01:38] 111.225.148.16 old revision restored (2024/03/28 18:25) |
ncpchem:chiral_field [2024/05/13 23:41] (current) 111.225.149.132 old revision restored (2024/03/28 18:25) |
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<WRAP box> | <WRAP box> | ||
- | <WRAP column | + | <WRAP column |
- | {{: | + | {{: |
+ | </ | ||
+ | <WRAP column 350px> | ||
+ | <file CHFXopt.xyz> | ||
+ | 5 | ||
+ | scf done: -3172.829144 | ||
+ | | ||
+ | Br -2.517620 | ||
+ | | ||
+ | Cl -2.454927 | ||
+ | | ||
+ | </ | ||
</ | </ | ||
<WRAP column 500px> | <WRAP column 500px> | ||
+ | Total E< | ||
+ | Central carbon: 5.523E-20 au\\ | ||
</ | </ | ||
</ | </ | ||
<WRAP box> | <WRAP box> | ||
- | <WRAP column | + | <WRAP column |
- | {{: | + | {{: |
+ | </ | ||
+ | <WRAP column 350px> | ||
+ | <file cb_CHFX_Ropt.xyz> | ||
+ | 13 | ||
+ | scf done: -3477.261538 | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cl -2.539540 | ||
+ | | ||
+ | Br -4.092424 | ||
+ | | ||
+ | </ | ||
</ | </ | ||
<WRAP column 500px> | <WRAP column 500px> | ||
+ | Total E< | ||
+ | Central carbon: 2.905E-23 au\\ | ||
</ | </ | ||
</ | </ | ||
<WRAP box> | <WRAP box> | ||
- | <WRAP column | + | <WRAP column |
- | {{: | + | {{: |
+ | </ | ||
+ | <WRAP column 350px> | ||
+ | <file cb2_CHFXopt.xyz> | ||
+ | 21 | ||
+ | scf done: -3781.817398 | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cl -3.094602 | ||
+ | Br -5.390750 | ||
+ | | ||
+ | </ | ||
</ | </ | ||
<WRAP column 500px> | <WRAP column 500px> | ||
+ | Total E< | ||
+ | Centrl carbon: -3.737E-25\\ | ||
</ | </ | ||
</ | </ |