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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Feb-2018 | C | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1126.68760449; Eh | ||||
20-Feb-2018 | C | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | - | - | -455.17630309; eV | ||||
15-Feb-2023 | C | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -3784.32631013; Eh | ||||
24-Oct-2022 | /C rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | 2.75916642; eV | ||||
1-Sep-2023 | C-1a | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -1455.8924423; Eh | ||||
26-Mar-2018 | C-1PPhMe2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -624.41896387; eV | ||||
2-Apr-2020 | C-2_triplet_(Cu-N2O2) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2398.99482383; Eh | ||||
2-Apr-2020 | C-3_triplet_(Cu-N2O2) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2398.99087987; Eh | ||||
2-Apr-2020 | C-4_triplet_(Cu-N2O2) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2398.98253982; Eh | ||||
26-Mar-2018 | C-4x4-1P | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | PBE | - | -561.10756071; eV | ||||
26-Mar-2018 | C-5x5-1P | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -743.13122508; eV | ||||
26-Mar-2018 | C-5x5-2P_(C) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Single point | PBE | - | -982.80572888; eV | ||||
26-Mar-2018 | C-6x6 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -724.69156366; eV | ||||
26-Mar-2018 | C-6x6-1P | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -965.16731152; eV | ||||
26-Mar-2018 | C-6x6-2P | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -1205.28387410; eV | ||||
23-Jan-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-Clean | Dattila, Federico | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -320.44132838; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.89141507; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(2) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.40977068; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.67122185; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(2) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.25103912; eV |