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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 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 | 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 | |||
 | 2-Apr-2020 | C_singlet_(Cu-N2O2) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | SDD 6-31G** 6-31+G* GEN | -2398.99196787; Eh | |||
 | 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 | |||
 | 2-Apr-2020 | NO | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G** 6-31+G* GEN | -129.890638412; Eh | |||
 | 2-Apr-2020 | MOF_CuI-ZrTpmC_ | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Single point | DFT | - | -4324.88044137; eV | |||
 | 2-Apr-2020 | B_doublet_(Cu-NO) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2269.09771585; Eh | |||
 | 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 |
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