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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Mar-2023 | /TransitionState_Calculations/h1w5o17_ts1 h1w5o17_ts1 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - | ||||
1-Mar-2023 | /TransitionState_Calculations/h3w5o17_ts2 h3w5o17_ts2 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - | ||||
1-Mar-2023 | /TransitionState_Calculations/h3w6o21_ts1 h3w6o21_ts1 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - | ||||
1-Mar-2023 | /TransitionState_Calculations/h3w4o14_ts2 h3w4o14_ts2 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - | ||||
1-Mar-2023 | /TransitionState_Calculations/cyclic_h1w3o11_ts1 cyclic_h1w3o11_ts1 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - |
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