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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jul-2018 | N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -109.452344644; Eh | |||
 | 30-Aug-2018 | N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d) | -109.523780034; Eh | |||
 | 18-Jul-2018 | N2CHCO2Et | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -415.673385500; Eh | |||
 | 2-Aug-2018 | N6-edge | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2911.13458741; eV | |||
 | 2-Aug-2018 | N6-edge-Au@2N | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2912.67015651; eV | |||
 | 2-Aug-2018 | N6-edge-Au@CN | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2911.63999654; eV | |||
 | 2-Aug-2018 | N6-edge-AuCl@2N | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2917.25491688; eV | |||
 | 2-Aug-2018 | N6-edge-AuCl@CN | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2915.87423880; eV | |||
 | 26-Oct-2017 | /N_hexane Hexane | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -237.171989133; Eh | |||
 | 26-Oct-2017 | /N_hexane Hexanerad | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -236.505625587; Eh | |||
 | 26-Oct-2017 | /N_hexane NiPMe3-2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1091.70848529; Eh | |||
 | 26-Oct-2017 | /N_hexane NiPMe3-3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1552.92427921; Eh | |||
 | 26-Oct-2017 | /N_hexane NiPMe3-4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -2014.13698014; Eh | |||
 | 26-Oct-2017 | /N_hexane PhH | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -232.323983605; Eh | |||
 | 26-Oct-2017 | /N_hexane Phrad | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -231.634151943; Eh | |||
 | 26-Oct-2017 | /N_hexane PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -461.172352031; Eh | |||
 | 26-Oct-2017 | /N_hexane TS_H_abstraction_Hexane | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -468.799635792; Eh | |||
 | 27-Feb-2018 | Na-Br-C5-0THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2609.03227695; Eh | |||
 | 27-Feb-2018 | Na-Br-C5-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2609.08184909; Eh | |||
 | 27-Feb-2018 | Na-Br-C5-0THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2609.01249030; Eh |