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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 | /Second_Set/14A 14A | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | ||||
22-Jul-2018 | /Second_Set/16A 16A | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /Second_Set/2no3_oh 2no3_oh | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /Second_Set/2o2_no3 2o2_no3 | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /Second_Set/2A 2A | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /Second_Set/18A 18A | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | ||||
22-Jul-2018 | /Second_Set/3no3 3no3 | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /Second_Set/8B 8B | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /Second_Set/8A 8A | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - |
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