Browsing by Title
Showing results 318395 to 318414 of 318554
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-May-2022 | Zn(OAc)2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -2235.91965262; Eh | |||
 | 7-Nov-2023 | /zn/h2no/most_stable most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 69.53269560; eV | |||
| 7-Nov-2023 | /zn/h2no/most_stable/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 69.53269559; eV | |||
| 7-Nov-2023 | /zn/hno/most_stable most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | 74.09945869; eV | |||
| 7-Nov-2023 | /zn/hno/most_stable/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Frequencies | DFT | - | 74.09945902; eV | |||
| 7-Nov-2023 | /zn/hnoh/most_stable most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | 69.98251268; eV | |||
| 7-Nov-2023 | /zn/hnoh/most_stable/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Frequencies | DFT | - | 69.98251267; eV | |||
| 7-Nov-2023 | /zn/n/most_stable most_stable | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | 83.39045086; eV | |||
| 7-Nov-2023 | /zn/n/most_stable/frequency frequency | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | 83.39045389; eV | |||
| 7-Nov-2023 | /zn/n2/most_stable most_stable | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | 74.59890450; eV | |||
| 7-Nov-2023 | /zn/n2/most_stable/frequency frequency | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | 74.59890443; eV | |||
| 7-Nov-2023 | /zn/nh2oh/most_stable most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 65.86789951; eV | |||
| 7-Nov-2023 | /zn/nh2oh/most_stable/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 65.86789881; eV | |||
| 7-Nov-2023 | /zn/no/most_stable most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | 78.77024881; eV | |||
| 7-Nov-2023 | /zn/no/most_stable/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Frequencies | DFT | - | 78.77025023; eV | |||
| 7-Nov-2023 | /zn/noh/most_stable most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Frequencies | DFT | - | 74.88000024; eV | |||
| 23-Jul-2023 | Zn101-COOH | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -123.21460798; eV | |||
| 23-Jul-2023 | Zn101-OCHO | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -123.99722337; eV | |||
 | 24-Oct-2023 | Zn8Fe16O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -341.08329442; eV | |||
 | 29-Aug-2023 | ZnCl2Cs2F2 | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2938.77938804; Eh |