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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jun-2018 | cluster-M06-L-6 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD; 6-31G**; 6-31+G* | -3839.58221330; Eh | ||||
27-Jun-2018 | cluster-M06-L-2-sp | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06L | SDD; 6-31G**; 6-31+G* | -3839.63400051; Eh | ||||
27-Jun-2018 | cluster-M06-L-4 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD; 6-31G**; 6-31+G* | -3839.63421084; Eh | ||||
27-Jun-2018 | cluster-M06-L-2 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD; 6-31G**; 6-31+G* | -3839.62044252; Eh | ||||
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 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 M06-L-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UM06L | SDD 6-31G** 6-31+G* GEN | -3080.90399882; Eh |
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