Browsing by Author Loveday, Oliver
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2024 | /gas cy | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -291.65084564; eV | |||
 | 30-Aug-2024 | /gas cybp | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -337.54459621; eV | |||
 | 30-Aug-2024 | /gas ph | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -222.32526502; eV | |||
 | 30-Aug-2024 | /gas tbu | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -214.13711668; eV | |||
 | 30-Aug-2024 | /gas tbubp | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -285.94398179; eV | |||
 | 30-Aug-2024 | /sac din4 | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.25772332; eV | |||
 | 30-Aug-2024 | /sac rol2din2 | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.55830449; eV | |||
 | 30-Aug-2024 | /sac rol3 | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.68991644; eV | |||
 | 30-Aug-2024 | /sac supp | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -666.76014805; eV | |||
 | 30-Aug-2024 | /sac-phos/din4 cy | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -940.78163449; eV | |||
 | 30-Aug-2024 | /sac-phos/din4 cybp | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -986.75772136; eV | |||
 | 30-Aug-2024 | /sac-phos/din4 ph | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -871.40492513; eV | |||
 | 30-Aug-2024 | /sac-phos/din4 tbu | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -863.11096943; eV | |||
 | 30-Aug-2024 | /sac-phos/din4 tbubp | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -935.08536382; eV | |||
 | 30-Aug-2024 | /sac-phos/rol2din2 cy | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -919.11564723; eV | |||
 | 30-Aug-2024 | /sac-phos/rol2din2 cybp | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -965.05680952; eV | |||
 | 30-Aug-2024 | /sac-phos/rol2din2 ph | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -849.74791576; eV | |||
 | 30-Aug-2024 | /sac-phos/rol2din2 tbu | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -841.42074711; eV | |||
 | 30-Aug-2024 | /sac-phos/rol2din2 tbubp | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -913.39073336; eV | |||
 | 30-Aug-2024 | /sac-phos/rol3 cy | Loveday, Oliver | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -926.87615359; eV |