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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2024 | ABN_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -898.986997; Eh | |||
 | 18-Apr-2024 | carbostyril_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -571.9978706; Eh | |||
 | 18-Apr-2024 | cytosine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -395.0504332; Eh | |||
 | 18-Apr-2024 | guanine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -542.7102231; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdb3_ccpVTZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVTZ | -1734.1132297; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP; TD-FC | GEN | -1733.368467; Eh | |||
 | 16-Apr-2024 | C54H72_Ni_byp_byp_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -4597.98040448; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -2497.90263495; Eh | |||
 | 18-Apr-2024 | tCo-Cl+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -2430.0297434; Eh | |||
 | 18-Apr-2024 | tCo-Cl+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1810.8078071; Eh |
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- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
- 185 Rhodium
- 161 C-H activation
- 122 electrophilic anions
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