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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 14-Jul-2015 | P0 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -40.4888420984; Eh | |||
![]() | 29-Jan-2016 | P0-7+_in_P-6_(Freq) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-311G(d,p); LANL2DZ | -5146.12337337; Eh | |||
![]() | 29-Jan-2016 | P0-7+_in_P-6_(Opt) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-311G(d,p); LANL2DZ | -5146.12337337; Eh | |||
![]() | 21-Oct-2016 | p1 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 18-Jul-2018 | P1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4608.22917600; Eh | |||
![]() | 14-Jul-2015 | P1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -79.7699232147; Eh | |||
![]() | 7-Jul-2020 | P1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -1222.03856755; Eh | |||
![]() | 21-Oct-2016 | p2 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 18-Jul-2018 | P2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4647.51422901; Eh | |||
![]() | 14-Jul-2015 | P2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -119.054144216; Eh | |||
![]() | 7-Jul-2020 | P2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -1222.03394520; Eh | |||
![]() | 21-Oct-2016 | p3 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 14-Jul-2015 | P3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -158.338597487; Eh | |||
![]() | 7-Jul-2020 | P3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -1222.04855705; Eh | |||
![]() | 21-Oct-2016 | p4 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 27-Feb-2018 | P4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -449.936008412; Eh | |||
![]() | 14-Jul-2015 | P4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -197.623041714; Eh | |||
![]() | 27-Feb-2018 | P5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -489.277719840; Eh | |||
![]() | 14-Jul-2015 | P5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -236.907504965; Eh | |||
![]() | 21-Oct-2016 | p6 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - |