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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Feb-2020 | I | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2712.53262043; Eh | |||
 | 27-Feb-2018 | I-C5-I3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2211.83553530; Eh | |||
 | 27-Feb-2018 | I-C5-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2211.86784395; Eh | |||
 | 27-Feb-2018 | I-C5-TS1 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2211.81633783; Eh | |||
 | 27-Feb-2018 | I-C6-I3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2251.14887991; Eh | |||
 | 27-Feb-2018 | I-C6-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2251.18053170; Eh | |||
 | 27-Feb-2018 | I-C6-TS1 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2251.12956385; Eh | |||
 | 5-Feb-2019 | I-nega | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD | -11.5726270541; Eh | |||
 | 21-Jul-2020 | I-R | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10384.6447492; Eh | |||
 | 21-Jul-2020 | I-R-ACN | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10517.3180091; Eh | |||
 | 27-Feb-2018 | I-R5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -246.637141303; Eh | |||
 | 27-Feb-2018 | I-R6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -285.950682802; Eh | |||
 | 21-Jul-2020 | I-S | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10384.6434197; Eh | |||
 | 21-Jul-2020 | I-S-ACN | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10517.3177137; Eh | |||
 | 30-Jun-2020 | i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -125.91841662; eV | |||
| 30-Jun-2020 | i001101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.86937897; eV | |||
| 29-Jun-2020 | i001101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.86937897; eV | |||
| 30-Jun-2020 | i010101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -129.49244499; eV | |||
| 29-Jun-2020 | i010101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -129.49244499; eV | |||
| 29-Jun-2020 | i011101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -136.92527676; eV |