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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2024 | adenine+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -926.2349445; Eh | ||||
18-Apr-2024 | ABN+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1510.7165971; Eh | ||||
18-Apr-2024 | adenine+3dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1390.6375385; Eh | ||||
18-Apr-2024 | ABN+3dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1822.1837915; Eh | ||||
18-Apr-2024 | adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -467.4338502; Eh | ||||
18-Apr-2024 | ABN_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=water | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -898.9913379; Eh | ||||
18-Apr-2024 | adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -467.443528; Eh | ||||
18-Apr-2024 | tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -1275.1174142; Eh | ||||
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 | ||||
18-Apr-2024 | tC-DEA+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1733.8987312; 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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