Browsing by Title
Showing results 168 to 187 of 1445
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | C | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2044.02419551; Eh | |||
 | 27-Feb-2017 | C-gas-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -768.98343082; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_103 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -310.09226726; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_120 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -310.03323309; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_136 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.34182972; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_152 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.16842936; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_168 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.23580864; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_183 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.36535393; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_199 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.55124456; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_214 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.71009230; eV | |||
 | 17-Dec-2023 | C1_H_act_scan_228 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.83838698; eV | |||
| 1-Feb-2017 | /C2(7892)-C70 Sc2S@C2(7892)-C70Cl4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.38582430; Eh | |||
| 1-Feb-2017 | /C2v(11188)-C72 C2v(11188)-C72H4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.70263198; Eh | |||
| 2-Feb-2017 | /C2v(1809)-C60 C2v(1809)-C60Cl2_(1) | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.29262006; Eh | |||
| 1-Feb-2017 | /C2v(1809)-C60 C2v(1809)-C60Cl4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.45356598; Eh | |||
| 1-Feb-2017 | /C2v(1809)-C60 C2v(1809)-C60H | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.26650767; Eh | |||
| 2-Feb-2017 | /C2v(1809)-C60 C2v(1809)-C60H2_(2) | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.42653029; Eh | |||
| 2-Feb-2017 | /C2v(1809)-C60 Ca@C2v(1809)-C60F4_(2) | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.82795034; Eh | |||
| 2-Feb-2017 | /C2v(1809)-C60 Ca@C2v(1809)-C60H2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.52493920; Eh | |||
| 1-Feb-2017 | /C2v(1809)-C60 Ca@C2v(1809)-C60H4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.82672167; Eh |