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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | D | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1967.59525090; Eh | |||
 | 18-May-2023 | D-Aq | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2044.04332404; Eh | |||
 | 10-Dec-2018 | d01-a3pmo12-opt-pcm-1e_com | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UB3LYP | - | -4163.34850905; Eh | |||
| 10-Dec-2018 | d01-a3pmo12-opt-pcm_com | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | - | -4163.19533810; Eh | |||
| 1-Feb-2017 | /D3(6140)-C68 Sc3N@D3(6140)-C68Cl12 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.68806614; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 Ca@D5h(271)-C50Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -16.00023850; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 Ca@D5h(271)-C50Cl16 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.29441158; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 Ca@D5h(271)-C50H10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.47004199; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 Ca@D5h(271)-C50H12 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.75627594; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 Ca@D5h(271)-C50H20 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -18.87727398; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 D5h(271)-C50Cl10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -16.77493385; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 D5h(271)-C50Cl20 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.47551690; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 D5h(271)-C50F16 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -18.21033355; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 D5h(271)-C50F2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -16.12074141; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 D5h(271)-C50F4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -16.39216727; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 D5h(271)-C50H | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -15.94752039; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 D5h(271)-C50H12 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.75627594; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 Sr@D5h(271)-C50Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -15.98939047; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 Sr@D5h(271)-C50F10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.49763714; Eh | |||
| 1-Feb-2017 | /D5h-C70 D5h-C70F | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -22.59599638; Eh |