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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+8H2O_tdb3-gd3bj_ccpVTZ-augccpVTZ-ccpVQZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVTZ AUG-CC-PVTZ CC-PVQZ | -1443.9079908; 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 | |||
 | 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 | uracil+4H2O_tdwb_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD; TD-FC | CC-PVDZ | -720.4424867; Eh | |||
 | 18-Apr-2024 | uracil+4H2O_tdwb_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD; TD-FC | GEN | -720.2806112; Eh | |||
 | 18-Apr-2024 | uracil+4H2O_tdwb_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD; TD-FC | TZVP | -720.6846902; Eh | |||
 | 18-Apr-2024 | uracil+4H2O_tdpbe_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; TD-FC | TZVP | -720.1190772; Eh |
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