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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-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-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ROHSE2PBE | 6-31G** 6-31+G* GEN | -76.4128444707; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 M06-L-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UM06L | SDD 6-31G** 6-31+G* GEN | -3156.68594439; Eh | ||||
31-Jan-2022 | /Cluster_(O) LS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.82179956; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3080.12809963; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RPBEPBE | 6-31G** 6-31+G* GEN | -76.3475850978; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-H₂-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ROHSE2PBE | 6-31G** GEN | -1.17693814700; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** GEN | -1.17853936907; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3004.33265666; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.3922098093; Eh |
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