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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2021 | Y1 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y10 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y11 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y7 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y9 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | GENECP | - | |||
 | 7-Oct-2019 | YAs(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -120.94528569; eV | |||
 | 7-Oct-2019 | YAs(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -273.28529870; eV | |||
 | 30-Jun-2022 | YbB6_CAS+MRCI | Petersen, Thorben | Orca; 5.0.3; RELEASE | Single point | CASSCF; casscf; mrci | CC-PVQZ; AUTOAUX | - | |||
 | 30-Jun-2022 | YbB6_RHF | Petersen, Thorben | Orca; 5.0.3; RELEASE | Single point | RHF | CC-PVQZ | -153.56587464; Eh | |||
 | 28-Nov-2020 | ybtrensal_opt_casscf | Kragskow, Jon | Molcas; 18.09 | Single point | CASSCF; RASSI | ANO-RCC | - | |||
| 28-Nov-2020 | ybtrensal_opt_xmscaspt2 | Kragskow, Jon | Molcas; 19.11 | Single point | CASSCF; CASPT2; RASSI | ANO-RCC | - | |||
| 28-Nov-2020 | ybtrensal_optimisation | Kragskow, Jon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | CC-PVDZ CC-PVTZ GEN | -2647.80230730; Eh | |||
| 28-Nov-2020 | ybtrensal_xrd_xmscaspt2 | Kragskow, Jon | Molcas; 18.09 | Single point | CASSCF; CASPT2; RASSI | ANO-RCC | - | |||
 | 7-Oct-2019 | YSe(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -117.67338241; eV | |||
 | 7-Oct-2019 | YSe(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -269.54036273; eV | |||
| 31-Mar-2023 | YWHKNKYVLTYSCLFAA | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -7440.90886849; Eh | |||
 | 30-May-2022 | Zn(OAc)2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -2235.91965262; Eh | |||
 | 7-Oct-2019 | ZnS(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -209.63671770; eV | |||
 | 7-Oct-2019 | ZnSe(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -173.46626492; eV |