Browsing by Author Garrido Barros, Pablo
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-May-2024 | Acetophenone | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -384.992494984; Eh | ||||
17-May-2024 | Acetophenone_anion | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | UTPSSTPSS | DEF2TZV | -385.085013030; Eh | ||||
17-May-2024 | Acetophenone_H_cation | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -385.415075234; Eh | ||||
17-May-2024 | Acetophenone_OH | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | UTPSSTPSS | DEF2TZV | -385.556482515; Eh | ||||
17-May-2024 | anthracene | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -539.663700682; Eh | ||||
17-May-2024 | anthracene_H | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | UTPSSTPSS | DEF2TZV | -540.237223370; Eh | ||||
17-May-2024 | azobenzene | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -572.871891095; Eh | ||||
17-May-2024 | azobenzene_H | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | UTPSSTPSS | DEF2TZV | -573.482744919; Eh | ||||
17-May-2024 | Fc_0 | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -1651.00516248; Eh | ||||
17-May-2024 | Fc_1 | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | UTPSSTPSS | DEF2TZV | -1650.83716862; Eh | ||||
17-May-2024 | imine | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -755.427159365; Eh | ||||
17-May-2024 | imine_H | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | UTPSSTPSS | DEF2TZV | -756.006856468; Eh | ||||
17-May-2024 | NEt3_MeOH | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -292.470647419; Eh | ||||
17-May-2024 | NEt3H_MeOH | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -292.951536357; Eh | ||||
17-May-2024 | phenazine | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -571.733315551; Eh | ||||
17-May-2024 | phenazine_H | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | UTPSSTPSS | DEF2TZV | -572.337826939; Eh | ||||
5-May-2024 | POM_ZrCp_def | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2SVP | -4412.26410637; Eh | ||||
5-May-2024 | POM_ZrCp_def_TD | Garrido Barros, Pablo | Gaussian; 09; AM64L-G09RevB.01 | Single point Structure | RTPSSTPSS; TD-FC | DEF2SVP | -4412.2641064; Eh | ||||
5-May-2024 | Zr_IV_OH_f | Garrido Barros, Pablo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2TZV | -2758.33153200; Eh | ||||
5-May-2024 | Zr_IV_OH_TD | Garrido Barros, Pablo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RTPSSTPSS; TD-FC | DEF2TZV | -2758.331532; Eh |