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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | Al3+-AB-peptide_AMBER98SB | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.14180437; Eh | |||
 | 6-Sep-2018 | Al3+-AB-peptide_CHARMM22 | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.15553393; Eh |
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