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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jul-2018 | /ExcitedState/5S_State 5S_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
22-Jul-2018 | /ExcitedState/6S_State 6S_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
22-Jul-2018 | /ExcitedState/2S_State 2S_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
22-Jul-2018 | /ExcitedState/1T_State 1T_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | -3.84886214; Eh | ||||
22-Jul-2018 | /ExcitedState/10S_State 10S_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
30-Apr-2019 | /U_Nb/3_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
30-Apr-2019 | /U_Nb/2_U/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
30-Apr-2019 | /U_Nb/2_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
30-Apr-2019 | /U_Nb/3_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
30-Apr-2019 | /U_Nb/2_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - |
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