Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | K-PB_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -627.46119826; eV | ||
 | Rb-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -628.34199936; eV | ||
 | K-PB_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -440.93208081; eV | ||
 | Rb-PB_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -628.38412989; eV | ||
 | K-PB_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -440.76185088; eV | ||
 | Cs-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -630.57816336; eV | ||
 | Li-PB_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -437.97493417; eV | ||
 | BG_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -421.29167683; eV | ||
 | BG_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -421.43066589; eV | ||
 | Rb2-PW_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | - | - | -646.10056685; eV | ||
 | BG_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -605.91411958; eV | ||
 | f-Na2-PW_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -646.43070067; eV | ||
 | BG_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -605.85463979; eV | ||
 | f-Na2-PW_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | - | - | -640.53413713; eV | ||
 | Cs-PB_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -630.61311434; eV | ||
 | Fr-PB_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -625.43201908; eV | ||
 | Fr-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -625.38560378; eV | ||
 | lsls-K2-PW_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -642.91644559; eV | ||
 | lsls-K2-PW_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -643.01556880; eV | ||
 | Li2-PW_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -632.01677084; eV | ||
 | Na2-PW_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -642.16969641; eV | ||
 | Na2-PW_HSE03_static | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -637.31802954; eV | ||
 | lsls-K2-PW_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -453.01012636; eV | ||
 | lsls-K2-PW_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | - | - | -452.84326194; eV | ||
 | K2-PW_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | - | - | -644.20532638; eV |
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