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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2024 | 2a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1159.73333889; 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 | TSA3A4 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.83072965; Eh | ||||
27-Feb-2024 | PPh3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVDZ | -1036.38610875; Eh |
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- 54 Rhodium