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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2024 | tC-DEA+6H2O_tdwb_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | TZVP | -1733.6512117; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdpbe_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBE1PBE; TD-FC | GEN | -1731.6871725; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdpbe_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBE1PBE; TD-FC | TZVP | -1732.4143325; Eh | |||
 | 21-Apr-2024 | ESfreq | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Single point Structure | RM06L; TD-FC | DEF2SVP | -1862.19147944; Eh | |||
 | 5-May-2024 | Zr_IV_OH_TD | Garrido Barros, Pablo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RTPSSTPSS; TD-FC | DEF2TZV | -2758.331532; Eh | |||
 | 18-Apr-2024 | tC-MeO+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1788.7262487; Eh | |||
 | 18-Apr-2024 | tC-DEA+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -2506.045485; Eh | |||
 | 18-Apr-2024 | tC-H+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -2293.3931123; 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 | tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1275.1088108; Eh |
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