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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jan-2017 | 1b | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1179.68076259; Eh | ||||
26-Jan-2017 | 3b | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -843.134527535; Eh | ||||
26-Jan-2017 | H2O | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -76.4360937673; Eh | ||||
26-Jan-2017 | 2a-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.372641807; Eh | ||||
26-Jan-2017 | 1e | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1331.42934885; Eh | ||||
6-Sep-2018 | 1_Garleek_MM3 | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; --mm; 'qmm | LANL2DZ; 6-31G* | -1350.87027843; Eh | ||||
6-Sep-2018 | 2_Garleek_MM3 | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; --mm; 'qmm | LANL2DZ; 6-31G* | -1350.87728548; Eh | ||||
6-Sep-2018 | 2_ONIOM_UFF | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | LANL2DZ; 6-31G* | -1350.86233600; Eh | ||||
6-Sep-2018 | 1_ONIOM_UFF | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | LANL2DZ; 6-31G* | -1350.86512279; Eh | ||||
6-Sep-2018 | Al3+-AB-peptide_AMBER98SB | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.14180437; Eh |
Results 31-40 of 41 (Search time: 0.002 seconds).