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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-CN_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -831.7389167; Eh | |||
 | 21-Apr-2024 | ES | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L; TD-FC | DEF2SVP DEF2SVP/W06 | -1862.19298871; Eh | |||
 | 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-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 | 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 | 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-CN+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1443.453159; Eh | |||
 | 18-Apr-2024 | tCo-CN+8H2O_tdb3-gd3bj_pc1_smd | Pearce, Harrison | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | GEN | -1442.9915849; Eh |
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- 14799 RB3LYP
- 6 RCAM-B3LYP
- 6 RPBE1PBE
- 6 RwB97XD
- 1 RM06L