Browsing by Author Azmani, Khalid
Showing results 1 to 14 of 14
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jun-2017 | _cis-anti-cis__Ester-substituted_bis-pyrrolidine_hexa-adducts_of | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -46.60354464; Eh | |||
 | 16-Jun-2017 | _cis-anti-cis__pyridyl-substituted_bis-pyrrolidine_hexa-adducts_ | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -50.23202383; Eh | |||
 | 16-Jun-2017 | _cis-syn-cis__Ester-substituted_bis-pyrrolidine_hexa-adducts_of_ | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -46.60266884; Eh | |||
 | 16-Jun-2017 | _cis-syn-cis__Pyridyl-substituted_bis-pyrrolidine_hexa-adducts_o | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -50.23086059; Eh | |||
 | 16-Jun-2017 | Mono-(Ester-pyrrolidine)_penta-adduct_of_C60 | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -42.12884089; Eh | |||
 | 16-Jun-2017 | Mono-(pyridyl-pyrrolidine)_penta-adduct_of_C60 | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -43.94516650; Eh | |||
 | 7-May-2019 | Three_MI | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -1391.3746755632349; nonsi:hartree | |||
 | 7-May-2019 | Three_MIA | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -4971.229641937674; nonsi:hartree | |||
 | 7-May-2019 | Three_MIB | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -14278.395478000648; nonsi:hartree | |||
 | 7-May-2019 | Three_MII | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -1239.7165119308866; nonsi:hartree | |||
 | 7-May-2019 | Three_MIIA | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -4819.618085616211; nonsi:hartree | |||
 | 7-May-2019 | Two_MIA | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -4184.239268424509; nonsi:hartree | |||
 | 7-May-2019 | Two_MIB | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -13491.40253387333; nonsi:hartree | |||
 | 7-May-2019 | Two_MIIA | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -4184.284151457825; nonsi:hartree |