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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Feb-2018 | D | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -898.073679102; Eh | |||
 | 20-Feb-2018 | D | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | - | - | -455.89273920; eV | |||
 | 29-Jan-2018 | D | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d) | -923.902308690; Eh | |||
 | 17-May-2018 | D | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Geometry optimization | PBE | - | -1087.10750893; eV | |||
 | 2-Apr-2020 | D-2_doublet_(Cu-NO2) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2344.29868004; Eh | |||
 | 17-May-2018 | D1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Geometry optimization | PBE | - | -1086.25457171; eV | |||
| 2-Apr-2020 | D_doublet_(Cu-NO2) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2344.30874773; Eh | |||
 | 3-Feb-2017 | D_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -983.351838610; Eh | |||
 | 29-Jan-2018 | D_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d) | -1230.95522540; Eh | |||
 | 3-Feb-2017 | D_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.88215506; Eh | |||
 | 30-Aug-2018 | DAB-Me | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d) | -266.712719175; Eh | |||
 | 10-Jul-2017 | Dawson-G_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -773.52467024; eV | |||
 | 10-Jul-2017 | Dawson-M_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -773.56549338; eV | |||
 | 10-Jul-2017 | Dawson-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.15241280; eV | |||
 | 10-Jul-2017 | Dawson-TS_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.12346280; eV | |||
 | 10-Jul-2017 | Dawsson-TS_epim | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -772.41761892; eV | |||
 | 13-Jul-2017 | /Deacon/II final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -890.79132776; eV | |||
 | 13-Jul-2017 | /Deacon/II initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -890.04922836; eV | |||
 | 13-Jul-2017 | /Deacon/II transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -889.79748315; eV | |||
 | 13-Jul-2017 | /Deacon/V final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -889.65320342; eV |