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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Apr-2019 | Br_c2S | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -25424.0618721; Eh | |||
 | 30-Apr-2019 | Br_c3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0976435; Eh | |||
 | 30-Apr-2019 | Br_c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.1080282; Eh | |||
 | 30-Apr-2019 | Br_c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -25424.1430625; Eh | |||
 | 30-Apr-2019 | Br_MECP_c1_c2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -25424.0259063; Eh | |||
 | 30-Apr-2019 | Br_MECP_c1_c2_F | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -25424.0278084; Eh | |||
 | 30-Apr-2019 | Br_MECP_c1_c2_F_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0318509; Eh | |||
 | 30-Apr-2019 | Br_MECP_c1_c2_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0309685; Eh | |||
 | 30-Apr-2019 | Br_MECP_c4_c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -25424.0867224; Eh | |||
 | 30-Apr-2019 | Br_MECP_c4_c5_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0864979; Eh | |||
 | 30-Apr-2019 | Br_TS_c2p_c3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0542274; Eh | |||
 | 30-Apr-2019 | Br_TSOxAdd_c1_c2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -25424.0276829; Eh | |||
 | 29-Oct-2019 | bromide | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -2575.60499591; Eh | |||
 | 8-Jan-2024 | bromide | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2574.3981992; Eh | |||
| 8-Jan-2024 | bromide-water | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2574.3970351; Eh | |||
 | 9-Feb-2018 | BTM-Ac | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1318.11952520; Eh | |||
 | 9-Feb-2018 | BTM-Ac-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1546.74561623; Eh | |||
 | 21-Sep-2021 | /bulk Al-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.99353777; eV | |||
 | 21-Sep-2021 | /bulk Ba-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3.80385826; eV | |||
 | 21-Sep-2021 | /bulk Cs-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1.69466436; eV |