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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Nov-2021 | imf2nme2-zrcl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2851.9125147; Eh | ||||
20-Nov-2021 | imf2nme2b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* GENECP | -503.271285623; Eh | ||||
20-Nov-2021 | imf2nme2b3lyp_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -503.278981; Eh | ||||
20-Mar-2024 | Imine | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -483.1535656; Eh | ||||
20-Nov-2021 | imme2nme2-incl2 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1305.68884785; Eh | ||||
20-Nov-2021 | imme2nme2-incl2_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1305.7709233; Eh | ||||
20-Nov-2021 | imme2nme2-oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -699.203446681; Eh | ||||
20-Nov-2021 | imme2nme2-oso3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -699.4879086; Eh | ||||
20-Nov-2021 | imme2nme2-pdhph32 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1198.18348204; Eh | ||||
20-Nov-2021 | imme2nme2-pdhph32_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1198.2472649; Eh | ||||
20-Nov-2021 | imme2nme2-pdph3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -854.617210847; Eh | ||||
20-Nov-2021 | imme2nme2-pdph3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -854.6280507; Eh | ||||
20-Nov-2021 | imme2nme2-zrcl5 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -2732.01707781; Eh | ||||
20-Nov-2021 | imme2nme2-zrcl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2732.1065861; Eh | ||||
20-Nov-2021 | imme2nme2b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* GENECP | -383.457469331; Eh | ||||
20-Nov-2021 | imme2nme2b3lyp_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -383.4680509; Eh | ||||
20-Nov-2021 | imncn2nme2b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* GENECP | -713.804210176; Eh | ||||
20-Nov-2021 | imnet2-incl2 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1305.67862457; Eh | ||||
20-Nov-2021 | imnet2-incl2_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1305.7611312; Eh | ||||
20-Nov-2021 | imnet2-oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -699.179459447; Eh |