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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2024 | tCo-MeO+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1465.7321273; Eh | ||||
18-Apr-2024 | tCo-MeO+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -2084.9407963; Eh | ||||
18-Apr-2024 | tCo-H+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1970.3923806; Eh | ||||
18-Apr-2024 | thymine+7H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -989.5174432; Eh | ||||
18-Apr-2024 | tCo-Cl_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -1199.0984875; Eh | ||||
18-Apr-2024 | thymine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -454.2543316; Eh | ||||
18-Apr-2024 | tCo-CN+6H2O_tdb3_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | TZVP | -1290.734622; Eh | ||||
18-Apr-2024 | tCo-CN+6H2O_tdb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | GEN | -1290.0345644; Eh | ||||
18-Apr-2024 | tCo-CN+8H2O_tdb3-gd3bj_def2tzvp@tzvp_smd | Pearce, Harrison | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | TZVP DEF2TZVP | -1443.8445546; Eh | ||||
18-Apr-2024 | uracil_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -414.927635; Eh |
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