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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2024 | tC-DEA+6H2O_tdb3_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -1733.7866455; Eh | |||
 | 13-Dec-2023 | B12I9_1-_NPA | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | DEF2TZVPP | -2979.1526775; Eh |
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Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 61 Rhodium
- 36 Copper
- 25 C-H activation
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Program name
- 3512 Gaussian
Method
- 40 TD-FC