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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Feb-2019 | TS-I4-I6-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD; 6-31+G(d,p) | -1026.12368278; Eh | ||||
5-Feb-2019 | TS-I8-I7-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD; 6-31+G(d,p) | -789.394624662; Eh | ||||
5-Feb-2019 | I1-Ag | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -822.226609320; Eh | ||||
5-Feb-2019 | I5-Ag | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -975.785250438; Eh | ||||
5-Feb-2019 | I2-Ag | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -1065.07870124; Eh | ||||
5-Feb-2019 | I4-Ag | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -732.934204157; Eh | ||||
5-Feb-2019 | I6-Ag | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -406.853467655; Eh | ||||
5-Feb-2019 | I3-Ag | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -496.146618338; Eh |
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