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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Feb-2019 | I6-Au | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -395.600109904; Eh | ||||
5-Feb-2019 | I7-Au | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD | -158.820851182; Eh | ||||
5-Feb-2019 | I8-Cu-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -789.324230105; Eh | ||||
5-Feb-2019 | I1-Cu-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -872.562424067; Eh | ||||
5-Feb-2019 | I1-Au-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -810.946051184; Eh | ||||
5-Feb-2019 | I1-Ag-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -822.160623223; Eh | ||||
5-Feb-2019 | NMe4 | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(d,p) | -214.093582988; Eh | ||||
5-Feb-2019 | I-nega | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD | -11.5726270541; Eh | ||||
5-Feb-2019 | PhI | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -242.860981882; Eh | ||||
5-Feb-2019 | PhCF3 | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(d,p) | -569.029781789; Eh |
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