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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Dec-2016 | /th@c82_ipr8_UV-Vis-NIR th@c82_ipr8_UV | Roser, Morales | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SIII_raman | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UBP86 | 6-31g(d,p); SDD | -4002.85950655; Eh | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SI_raman | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UBP86 | 6-31g(d,p); SDD | -4002.85874846; Eh | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SIII_opt | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d,p); SDD | -4002.85870815; Eh | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SI_opt | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d,p); SDD | -4002.85870815; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_neutral | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.51495323; Eh | |||
 | 30-Jan-2017 | /U@C74/U@C74_opt U@C74_1_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.93615062; Eh | |||
 | 5-Dec-2016 | th@c82_ipr8 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.50297963; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_frequencies th@c82_ipr8_freq | Roser, Morales | ADF; 2013; 01 | Single point Minimum | DFT | TZP | - | |||
 | 16-Jun-2017 | _cis-anti-cis__Ester-substituted_bis-pyrrolidine_hexa-adducts_of | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -46.60354464; Eh |
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