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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2023 | B5 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.88619074; Eh | |||
| 18-Oct-2023 | A7 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVDZ GEN | -3060.32274784; Eh | |||
| 18-Oct-2023 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
| 18-Oct-2023 | 3a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1160.95268511; Eh | |||
| 18-Oct-2023 | TSA8A9 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ | -1160.86620172; Eh | |||
| 18-Oct-2023 | A4prim_Tosyl | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2998.93586375; Eh | |||
| 18-Oct-2023 | A4Ext | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2846.51224360; Eh | |||
| 18-Oct-2023 | A10 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.33040362; Eh | |||
| 18-Oct-2023 | TSRedEl | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.81801356; Eh | |||
| 18-Oct-2023 | TSA5A6 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3060.31951620; Eh |
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- 1 2023