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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Aug-2023 | /1s 2s_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1497.29381643; Eh | |||
 | 12-Aug-2023 | /1s 2s_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1497.33215070; Eh | |||
 | 13-Dec-2023 | 1S_2CN-B12I10SCN_1- | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.24509713; Eh | |||
 | 13-Dec-2023 | 1S_2CN-B12I10SCN_2-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3768.32223823; Eh | |||
 | 12-Aug-2023 | /1t 1t_IM1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1615.14987665; Eh | |||
 | 12-Aug-2023 | /1t 1t_R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1615.17385686; Eh | |||
 | 12-Aug-2023 | /1t 1t_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1615.14931638; Eh | |||
 | 12-Aug-2023 | /1t 1t_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1615.12074482; Eh | |||
 | 12-Aug-2023 | /1t 1t_TS2_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1615.14150758; Eh | |||
 | 12-Aug-2023 | /1t 2t_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1615.18033604; Eh | |||
 | 12-Aug-2023 | /1t 2t_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1615.21827413; Eh | |||
 | 21-Apr-2024 | 1triplet | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -1862.13349718; Eh | |||
| 21-Apr-2024 | 1triplet_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1863.00224420; Eh | |||
 | 16-Mar-2021 | 1tsI_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | |||
 | 11-Nov-2023 | 1VOinalpha-MoO3 | Guan, Xiaoxi | vasp; 5.4.1; 24Jun15 (build Jan 12 2019 23:03:14) complex | Geometry optimization | DFT | - | -1910.37741074; eV | |||
 | 11-Nov-2023 | 1VOinO_-MoO3 | Guan, Xiaoxi | vasp; 5.4.1; 24Jun15 (build Apr 25 2018 13:21:07) complex | Geometry optimization | DFT | - | -1908.78225870; eV | |||
 | 11-Nov-2023 | 1VOinO_-MoO3_2 | Guan, Xiaoxi | vasp; 5.4.1; 24Jun15 (build Apr 25 2018 13:21:07) complex | Geometry optimization | DFT | - | -1908.25985812; eV | |||
 | 10-Nov-2022 | 2 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -912.350058418; Eh | |||
 | 28-Apr-2020 | 2 | Garcia Melchor, Max | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.55268078; Eh | |||
 | 18-Mar-2022 | 2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1832.06883329; Eh |