Browsing by Subject automated generation
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 29-Jul-2021 | i200101+i100101-i300101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -148.40156878; eV | |||
![]() | 29-Jul-2021 | i200101+i101101-i301101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -156.58240595; eV | |||
![]() | 29-Jul-2021 | i200101+i110101-i310101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -152.38576593; eV | |||
![]() | 29-Jul-2021 | i200101+i111101-i311103+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -159.97036841; eV | |||
![]() | 29-Jul-2021 | i200101+i111102-i311104+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -159.44829891; eV | |||
![]() | 29-Jul-2021 | i200101+i120101-i320101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -155.82944098; eV | |||
![]() | 29-Jul-2021 | i200101+i121101-i321106+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -164.08543612; eV | |||
![]() | 29-Jul-2021 | i200101+i121102-i321109+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -163.52813352; eV | |||
![]() | 29-Jul-2021 | i200101+i130101-i330101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -160.21194536; eV | |||
![]() | 29-Jul-2021 | i200101+i131102-i33110e+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -166.69439383; eV | |||
![]() | 29-Jul-2021 | i201101+i100101-i301101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -156.40592134; eV | |||
![]() | 29-Jul-2021 | i201101+i101101-i302201+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -163.54798479; eV | |||
![]() | 29-Jul-2021 | i201101+i110101-i311101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -160.86720500; eV | |||
![]() | 29-Jul-2021 | i201101+i111101-i312103+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -167.10520091; eV | |||
![]() | 29-Jul-2021 | i201101+i111101-i312201+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -166.77018739; eV | |||
![]() | 29-Jul-2021 | i201101+i111102-i312105+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -166.70058768; eV | |||
![]() | 29-Jul-2021 | i201101+i111102-i312203+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -166.95553568; eV | |||
![]() | 29-Jul-2021 | i201101+i120101-i321101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -163.93629839; eV | |||
![]() | 29-Jul-2021 | i201101+i120101-i321201+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -164.30695128; eV | |||
![]() | 29-Jul-2021 | i201101+i121101-i322105+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -171.76295719; eV |