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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2023 | SP_tsA4-E | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1671.2161506; Eh | |||
 | 27-Jun-2023 | SP_Z-B1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -2016.2911404; Eh | |||
 | 5-Feb-2019 | I1-ionpair-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -1086.73697061; Eh | |||
 | 5-Feb-2019 | TS-I5-I6-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD; 6-31+G(d,p) | -1026.19344910; Eh | |||
 | 5-Feb-2019 | TS-I4-I5-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD; 6-31+G(d,p) | -1026.18494483; Eh | |||
 | 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-I3-I7-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD; 6-31+G(d,p) | -789.337234136; 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 | TS-I3-I8-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD; 6-31+G(d,p) | -789.389362123; Eh | |||
 | 5-Feb-2019 | TS-I2-I3-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | SDD; 6-31+G(d,p) | -1115.48294900; Eh |
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