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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 13_FFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25963173; Eh | ||||
5-Oct-2022 | /template-3/int1 16_FBONON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25670910; Eh | ||||
5-Oct-2022 | /template-3/int1 19_FBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26513970; Eh | ||||
5-Oct-2022 | /template-3/int1 17_BBONON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25593676; Eh | ||||
5-Oct-2022 | /template-3/int1 15_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26060028; Eh | ||||
5-Oct-2022 | /template-3/int1 18_FFIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26809071; Eh | ||||
5-Oct-2022 | /template-3/int2/c6 int2c6_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03802604; Eh | ||||
5-Oct-2022 | /template-3/int2 1_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03615979; Eh | ||||
5-Oct-2022 | /template-3/int2 4_BBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03955437; Eh | ||||
5-Oct-2022 | /template-3/int2 2_BBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.04038654; Eh |
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Subject
- 278 C-H activation
- 278 Olefination
Method
- 12 RB3LYP