Browsing by Author Mateo, Ana
Showing results 21 to 40 of 223
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2019 | BpinF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -354.015494701; Eh | |||
 | 17-Jul-2019 | Cat | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -1091.53055854; Eh | |||
| 30-Aug-2019 | Cat | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1091.68605201; Eh | |||
 | 17-Jul-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** GEN | -312.015145030; Eh | |||
| 30-Aug-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** GEN | -312.135586030; Eh | |||
| 30-Aug-2019 | CsCuIF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -327.491016882; Eh | |||
| 30-Aug-2019 | CsF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -119.794953733; Eh | |||
| 30-Aug-2019 | CsF-CuI | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -327.491121399; Eh | |||
| 30-Aug-2019 | CuFBP_ | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1031.28438940; Eh | |||
| 30-Aug-2019 | CuI | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ GEN | -207.600783720; Eh | |||
| 30-Aug-2019 | CuIBpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -461.791925968; Eh | |||
| 30-Aug-2019 | CuIF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -307.631907640; Eh | |||
| 30-Aug-2019 | CuLBpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -911.434911245; Eh | |||
| 30-Aug-2019 | CuLF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -757.281742080; Eh | |||
| 30-Aug-2019 | CuTS_alter | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1167.22935538; Eh | |||
 | 21-Oct-2021 | decaborate | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | -4.32020304; Eh | |||
 | 17-Jul-2019 | Fluorobenzene | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -331.465126634; Eh | |||
 | 21-Oct-2021 | H3O+ | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Oct-2021 | H4O2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Oct-2021 | H5O2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - |