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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 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 HSE03-H₂O-solv | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ROHSE2PBE | 6-31G** 6-31+G* GEN | -76.4782708; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂O-solv | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G** 6-31+G* GEN | -76.4470812; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-H₂O-solv | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | 6-31G** 6-31+G* GEN | -76.3624932; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3156.96289804; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-H₂O-solv | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ROHSE2PBE | 6-31G** 6-31+G* GEN | -76.4267492; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3081.16007860; 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 PBE0-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3077.93721556; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBEPBE | SDD 6-31G** 6-31+G* GEN | -3002.85584352; Eh |
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