Browsing by Subject Keggin
Showing results 1 to 18 of 18
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Aug-2024 | 17O-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
![]() | 21-Aug-2024 | 17O-NMR_B-α-AsV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZ2P | -462.009189; eV | |||
![]() | 21-Aug-2024 | 17O_NMR_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -801.895022; eV | |||
![]() | 21-Aug-2024 | 183W-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
![]() | 21-Aug-2024 | 183W-NMR_B-α-AsV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -455.214001; eV | |||
![]() | 21-Aug-2024 | 183W_NMR_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -801.895022; eV | |||
![]() | 21-Aug-2024 | 51V-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
![]() | 21-Aug-2024 | 51V-NMR_B-α-AsV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -455.214001; eV | |||
![]() | 21-Aug-2024 | 51V_NMR_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -801.895022; eV | |||
![]() | 21-Aug-2024 | IR+RAMAN_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | TZP | -804.365170; eV | |||
![]() | 21-Aug-2024 | IR+RAMAN_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | TZP | -462.584113; eV | |||
![]() | 21-Aug-2024 | IR+RAMAN_B-α-AsV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | TZP | -456.847636; eV | |||
![]() | 21-Aug-2024 | IR_A-α-BiV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -457.032039; eV | |||
![]() | 21-Aug-2024 | IR_A-α-PV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -467.371564; eV | |||
![]() | 21-Aug-2024 | IR_A-α-SbV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -459.929372; eV | |||
![]() | 21-Aug-2024 | IR_B-α-BiV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -454.581555; eV | |||
![]() | 21-Aug-2024 | IR_B-α-PV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -458.979050; eV | |||
![]() | 21-Aug-2024 | IR_B-α-SbV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -455.574321; eV |