Browsing by Subject Rhodium
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Feb-2024 | TSA11 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2644.56460106; Eh | |||
| 27-Feb-2024 | TSA1A2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.79161163; Eh | |||
| 27-Feb-2024 | TSA1A2Prim | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.78475570; Eh | |||
| 27-Feb-2024 | TSA3A4 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.83072965; Eh | |||
| 27-Feb-2024 | TSA3A4Prim | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.81959780; Eh | |||
| 27-Feb-2024 | TSA4A5Prim | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.80291627; Eh | |||
| 27-Feb-2024 | TSA4BH | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.80451189; Eh | |||
| 27-Feb-2024 | TSA4Re | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.81801356; Eh | |||
| 27-Feb-2024 | TSA5A6 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3060.31951620; Eh | |||
| 27-Feb-2024 | TSA6A7 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3060.31759358; Eh | |||
| 27-Feb-2024 | TSA8A9 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3804.28685352; Eh | |||
| 27-Feb-2024 | TSA9A10 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3804.29149565; Eh | |||
| 27-Feb-2024 | TSB1B2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.77954055; Eh | |||
| 27-Feb-2024 | TSB3B4 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.81357024; Eh | |||
| 27-Feb-2024 | TSB4B5 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.81095975; Eh | |||
| 27-Feb-2024 | TSB5B6 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.87107248; Eh | |||
| 27-Feb-2024 | TSB63a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.88820573; Eh | |||
| 27-Feb-2024 | TSC1C2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.77613248; Eh | |||
| 27-Feb-2024 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
| 27-Feb-2024 | Wilkinson1P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1606.90707037; Eh |