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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 HSE03-13-OH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3081.41083633; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3080.74648537; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3081.41083631; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3080.74648537; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3007.82745594; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3005.59757079; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3158.82664795; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3158.82664783; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3156.52448295; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3005.59757074; Eh |
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