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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3156.96289804; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3006.00267538; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3081.16007860; 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 | ||||
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 | 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 | 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 |
Results 31-40 of 74 (Search time: 0.002 seconds).