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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2019 | /pm7/propylene_carbonate propylene_oxide | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | - | |||
| 24-Jul-2019 | /pm7/propylene_carbonate tmabr | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | - | |||
 | 17-Jul-2019 | NO_Fe_ONNO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -769.224550; eV | |||
 | 17-Jul-2019 | Fe_NNOO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -756.253334; eV | |||
 | 17-Jul-2019 | Fe_ONNO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -756.367625; eV | |||
 | 17-Jul-2019 | Mn_ONO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -751.515826; eV | |||
 | 17-Jul-2019 | Fe_ONNO_2 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -756.603198; eV | |||
 | 17-Jul-2019 | Mn_NO2 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -751.574896; eV | |||
| 24-Jul-2019 | /pm7/toluene propylene_carbonate | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.212551588113; Eh | |||
| 24-Jul-2019 | /pm7/propylene_carbonate ts1 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.326085461755; Eh |
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