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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Oct-2022 | /template-3/int1 7_FFONOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25477936; Eh | ||||
5-Oct-2022 | /template-3/int1 9_BBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.27008178; Eh | ||||
5-Oct-2022 | /template-3/int1 6_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26186157; Eh | ||||
5-Oct-2022 | /template-3/int1 8_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.27168505; Eh | ||||
5-Oct-2022 | /template-3/int1 4_BFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26197500; Eh | ||||
5-Oct-2022 | /template-3/int1 14_FFIAOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | DEF2TZVPP | -2498.1433152; Eh | ||||
5-Oct-2022 | /template-3/int1 13_FFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25963173; Eh | ||||
5-Oct-2022 | /template-3/int1 12_BBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25906277; Eh | ||||
5-Oct-2022 | /template-3/int1 11_BFOAON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25606592; Eh | ||||
5-Oct-2022 | /template-3/int1 15_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26060028; Eh |
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Subject
- 278 C-H activation
- 278 Palladium
Method
- 12 RB3LYP