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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Jun-2022 | substrate | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -723.805300719; Eh | |||
 | 17-Jun-2022 | catalyst | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -2229.24529310; Eh | |||
 | 17-Jun-2022 | IM1 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -2902.56323414; Eh | |||
 | 17-Jun-2022 | h2o | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -76.3588893757; Eh | |||
 | 17-Jun-2022 | 3aa | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1092.40444869; Eh | |||
 | 17-Jun-2022 | 1a | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -673.300930621; Eh | |||
 | 17-Jun-2022 | 2a | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -689.511327030; Eh |
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