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| 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 | |||
| 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 | |||
| 2-Feb-2017 | /C2v(1809)-C60 Sr@C2v(1809)-C60F2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.54495439; Eh | |||
| 1-Feb-2017 | /C2v(1809)-C60 Sr@C2v(1809)-C60F4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.84305908; Eh | |||
| 2-Feb-2017 | /C2v(4059)-C66 C2v(4059)-C66Cl10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.91728344; Eh | |||
| 1-Feb-2017 | /C2v(4059)-C66 Sc2@C2v(4059)-C66H10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -22.81547605; Eh | |||
| 1-Feb-2017 | /C2v(4348)-C66 C2v(4348)-C66F10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -22.64191556; Eh | |||
| 15-Nov-2016 | C3-gas | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -768.98343454; eV | |||
| 15-Nov-2016 | C3-K-gas | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -769.24442377; eV | |||
| 27-Feb-2017 | C3-K-gas-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -769.27509098; eV | |||
| 15-Nov-2016 | C3-K-sol | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -775.67340493; eV |