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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 | |||
 | 18-Apr-2024 | tCo-MeO_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -854.0204092; Eh | |||
 | 18-Apr-2024 | tCo-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -739.4757549; 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 | |||
| 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 | POM_ZrCp_def_TD | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Single point Structure | RTPSSTPSS; TD-FC | DEF2SVP | -4412.2641064; 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 | 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 |
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