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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 28-Dec-2020 | dimer_Zr-(OH)2-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3634.68429422; Eh | |||
 | 28-Dec-2020 | dimer_Zr-(OO)(OH)-Zr_monoprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80517802; Eh | |||
 | 28-Dec-2020 | dimer_Zr-(OO)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3633.36405647; Eh | |||
 | 28-Dec-2020 | dimer_Zr-(OO)2-Zr_diprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3784.92140406; Eh | |||
 | 28-Dec-2020 | dimer_Zr-(OOH)(OH)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80230067; Eh | |||
 | 14-Oct-2021 | /DIRECT TSA-DIRECT | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1503.11668137; Eh | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_2_30 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_2_30_8 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_2_30_8_test | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_exp_casscf | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_exp_sew | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 29-Sep-2020 | DSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_DMF | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - |