Browsing by Author Ortuño, Manuel
Showing results 41 to 60 of 216
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2018 | A7 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.66663040; eV | |||
 | 26-Mar-2018 | A8 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.36878339; eV | |||
 | 26-Mar-2018 | A9 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -634.24860607; eV | |||
 | 2-Apr-2020 | A_singlet_(Cu-NCCH3) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | SDD 6-31G** 6-31+G* GEN | -2271.97575806; Eh | |||
 | 26-Mar-2018 | acetic-acid | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -46.80120279; eV | |||
 | 4-Dec-2019 | Acetophenone | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -384.746857379; Eh | |||
 | 26-Mar-2018 | acid | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -96.61084174; eV | |||
 | 20-Feb-2018 | Alkene | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -101.16092954; eV | |||
 | 26-Mar-2018 | alkene-internal | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | PBE | - | -65.48164895; eV | |||
 | 26-Mar-2018 | alkene-terminal | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | PBE | - | -65.34274619; eV | |||
 | 20-Feb-2018 | Alkyne | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -92.21024960; eV | |||
 | 26-Mar-2018 | anhydride | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -128.62467897; eV | |||
 | 20-Feb-2018 | Au | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -200.96899010; eV | |||
 | 26-Mar-2018 | B | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | PBE | - | -321.90496801; eV | |||
 | 20-Feb-2018 | B | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | - | - | -448.64546622; eV | |||
 | 2-Apr-2020 | B-2_doublet_(Cu-NO) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2269.08711119; Eh | |||
 | 2-Apr-2020 | B-3_doublet_(Cu-NO) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2269.07434112; Eh | |||
 | 26-Mar-2018 | B1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -711.33672930; eV | |||
 | 26-Mar-2018 | B2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -711.44619555; eV | |||
 | 26-Mar-2018 | B3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -708.98372881; eV |