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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 M06-L-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD 6-31G** 6-31+G* GEN | -3156.68594456; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 M06-L-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UM06L | SDD 6-31G** 6-31+G* GEN | -3081.55762053; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 M06-L-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD 6-31G** 6-31+G* GEN | -3005.71964111; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.4331284690; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 M06-L-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06L | SDD 6-31G** 6-31+G* GEN | -3005.71964106; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 M06-L-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD 6-31G** 6-31+G* GEN | -3080.90399888; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.4331284690; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ROHSE2PBE | 6-31G** 6-31+G* GEN | -76.4641418859; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RPBE1PBE | 6-31G** 6-31+G* GEN | -76.3483658005; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-H₂O-solv | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ROHSE2PBE | 6-31G** 6-31+G* GEN | -76.4782708; Eh |
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