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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 PBE0-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3077.93721558; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3077.93721556; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3153.66971875; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3153.66971882; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3078.61706115; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-OH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3078.61706113; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3002.87192750; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3002.87192750; Eh |
Results 1-8 of 8 (Search time: 0.001 seconds).