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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Apr-2023 | /CoFeIII LS_Co(II)-vac | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.96975056; Eh | ||||
4-Apr-2023 | /CoFeIII LS_Co(III)-O | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.03177356; Eh | ||||
4-Apr-2023 | /CoFeIII IS_Co(III)-O | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.02683697; Eh | ||||
4-Apr-2023 | /CoFeIII LS_Co(III)-OOH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.78889657; 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 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 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 | ||||
28-Nov-2020 | /Complex_(R) Co-OOH_Complex_(R)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.78889657; Eh |
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