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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Feb-2019 | I5-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -1026.19976515; Eh | ||||
5-Feb-2019 | I4-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -783.341498271; Eh | ||||
5-Feb-2019 | I2-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -1115.49361201; Eh | ||||
5-Feb-2019 | I1-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -872.633539905; Eh | ||||
5-Feb-2019 | I3-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -546.547210628; Eh | ||||
5-Feb-2019 | DMF | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(d,p) | -248.371944771; Eh | ||||
5-Feb-2019 | I8-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -789.400984129; Eh | ||||
5-Feb-2019 | I6-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -457.252275401; Eh | ||||
5-Feb-2019 | I7-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD | -220.460056006; Eh | ||||
5-Feb-2019 | I9-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -789.393375945; Eh |
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