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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Jun-2022 | IM4-dash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3727.60158740; Eh | ||||
5-Jun-2022 | IM2-dashdash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1664.78270648; Eh | ||||
5-Jun-2022 | IM3-dashdash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1435.76633647; Eh | ||||
5-Jun-2022 | IM2-dash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1435.79022210; Eh | ||||
5-Jun-2022 | IM2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1452.09143775; Eh | ||||
5-Jun-2022 | IM3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1876.00947667; Eh | ||||
5-Jun-2022 | IM4 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1647.04873679; Eh | ||||
5-Jun-2022 | cyclopropanol | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -423.896130327; Eh | ||||
5-Jun-2022 | c4-product | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1146.55301935; Eh | ||||
5-Jun-2022 | IM5-dashdash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1630.81186082; Eh |
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