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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jan-2024 | Hf_Int5_2O | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | ||||
29-Jan-2024 | Hf_TS1 | Garay Ruiz, Diego | ADF; | Transition state | PBE | TZ2P | - | ||||
29-Jan-2024 | Hf_TS3 | Garay Ruiz, Diego | ADF; | Transition state | PBE | TZ2P | - | ||||
29-Jan-2024 | Hf_TS3_2O | Garay Ruiz, Diego | ADF; | Transition state | PBE | TZ2P | - | ||||
29-Jan-2024 | Hf_TS3_2S | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | ||||
1-Oct-2021 | hfib | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -752.982490658; Eh | ||||
1-Oct-2021 | hfib_9BBN_am | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1091.91339643; Eh | ||||
1-Oct-2021 | hfib_9BBN_m | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1091.90959245; Eh | ||||
1-Oct-2021 | hfibCOO_Cs_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -962.523348290; Eh | ||||
1-Oct-2021 | hfibCOO_Cs_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -962.517368061; Eh | ||||
1-Sep-2023 | HFIP | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -789.8693212; Eh | ||||
1-Sep-2023 | HFIPanion | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -789.3752272; Eh | ||||
1-Sep-2023 | HFIPanion1 | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -789.3500988; Eh | ||||
1-Sep-2023 | HFIPradical | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -789.2078654; Eh | ||||
16-May-2018 | HH_a6 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1990.10754961; eV | ||||
16-May-2018 | HH_a6_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -1988.82803069; eV | ||||
16-May-2018 | HH_b1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2001.85422613; eV | ||||
16-May-2018 | HH_b1_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2001.40123003; eV | ||||
22-Feb-2021 | hh_frq_nch1 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -644.61741316; eV | ||||
22-Feb-2021 | hh_frq_nch1o | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -652.94393025; eV |