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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+6H2O_tdcamb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | GEN | -1289.4873034; Eh | |||
 | 18-Apr-2024 | tCo-CN+6H2O_tdwb_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD; TD-FC | GEN | -1289.606966; Eh | |||
 | 18-Apr-2024 | tCo-CN+6H2O_tdpbe_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; TD-FC | GEN | -1288.5783945; Eh | |||
 | 18-Apr-2024 | tCo-CN+6H2O_tdpbe_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBE1PBE; TD-FC | TZVP | -1289.2799493; 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 | |||
 | 18-Apr-2024 | tCo-Cl_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1199.0893143; Eh | |||
 | 18-Apr-2024 | tCo-MeO_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -854.0097106; Eh | |||
 | 18-Apr-2024 | tCo-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -739.4661767; Eh | |||
 | 18-Apr-2024 | tCo-H+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1351.1913188; Eh |
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