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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 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 | /Defective-Fe-MOF-74 D-OOH-t | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2385.26447757; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -443.71824502; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -244.49797438; eV | |||
 | 6-Jun-2021 | /redCO2 InPd3(100)-CO-hollow-sub-Pd | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.35450829; eV | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3153.66971875; 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 | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 D-OOH-t-freq | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Frequencies | DFT | - | -2385.26436432; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/ni/111 ni-66S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -333.12083147; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/ni/111 ni-6611-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.51715140; eV |
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