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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2018 | 4_2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1362.02711842; Eh | ||||
15-Oct-2018 | 6_2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1247.56944499; Eh | ||||
15-Oct-2018 | b_2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1400.24064451; Eh | ||||
15-Oct-2018 | a_6-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1400.24590016; Eh | ||||
15-Oct-2018 | a_2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1400.24166455; Eh | ||||
15-Oct-2018 | a_4-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1400.23276902; 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 |
Results 21-30 of 34 (Search time: 0.002 seconds).