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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2023 | TSB5B6 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.87107248; Eh | |||
| 18-Oct-2023 | B1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.81185798; Eh | |||
| 18-Oct-2023 | A4 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.87617818; Eh | |||
| 18-Oct-2023 | RhH2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2644.57753104; Eh | |||
| 18-Oct-2023 | C1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.79457540; Eh | |||
| 18-Oct-2023 | H2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1.17360209844; Eh | |||
| 18-Oct-2023 | A2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.83388484; Eh | |||
| 18-Oct-2023 | TSB4B5 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.81095975; Eh | |||
| 18-Oct-2023 | 2a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1159.73333889; Eh | |||
 | 13-Sep-2019 | Calix5OMe_perylene | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | - | - |
Results 291-300 of 423 (Search time: 0.001 seconds).