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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Dec-2020 | TS_Ob-transfer-CyH_(TS-3Bbeta) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.07668228; Eh | |||
 | 28-Dec-2020 | TS_Ob-transfer-CyH_dimer_Zr(OOH)(OH)Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3944.43121695; Eh | |||
 | 21-Oct-2020 | TSald | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
 | 7-May-2019 | Two_MIA | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -4184.239268424509; nonsi:hartree | |||
 | 7-May-2019 | Two_MIB | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -13491.40253387333; nonsi:hartree | |||
 | 7-May-2019 | Two_MIIA | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -4184.284151457825; nonsi:hartree | |||
 | 17-Jul-2020 | /U2C U2C@Ih(7)-C80 | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -33.08700361; Eh | |||
| 2-Aug-2019 | u2c78_1 | Roser, Morales | ADF; 2017 | Geometry optimization | BLYP | TZP | -61.43003020; Eh | |||
| 17-Jul-2020 | /U2N U2N@Ih(7)-C80 | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -33.20689102; Eh | |||
| 21-Jul-2020 | /U2N_complex/U2N_anion U2N_anion | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -50.35258961; Eh | |||
| 21-Jul-2020 | /U2N_complex/U2N_cation U2N_cation | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -50.11521345; Eh | |||
| 21-Jul-2020 | /U2N_complex/U2N_neutral U2N_neutral | Rosello, Yannick | ADF; 2019; 302 | Geometry optimization | PBE0 == Not Default == | TZP | -50.32921776; Eh | |||
| 17-Jul-2020 | /U2O U2O_@Ih(7)-C80 | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -33.20251251; Eh | |||
| 25-Sep-2018 | /U@(17418)C76 U@C76_triplet_opt | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -25.08741306; Eh | |||
| 30-Jan-2017 | /U@C74/U@C74_opt U@C74_1_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.93615062; Eh | |||
| 2-Jul-2021 | /U@C82 U@Cs(6)-C82 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.97563535; Eh | |||
| 30-Jan-2017 | /U@C82/U@C82_opt U@C82_5_A_quintet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.52517243; Eh | |||
| 30-Jan-2017 | /U@C82/U@C82_opt U@C82_5_A_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.53972430; Eh | |||
| 30-Jan-2017 | /U@C82/U@C82_opt U@C82_9_B_quintet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.54172949; Eh | |||
| 30-Jan-2017 | /U@C82/U@C82_opt U@C82_9_B_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.54272213; Eh |