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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-1/int1 4_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64439734; Eh | ||||
5-Oct-2022 | /template-1/ts4 IRC_forward | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | - | -3126.56991382; Eh | ||||
5-Oct-2022 | /template-1/ts4 IRC_reverse | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | - | -3126.54669447; Eh | ||||
5-Oct-2022 | /template-1/int4 int4_FBIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -3130.0662887; Eh | ||||
5-Oct-2022 | /template-1/int2 int2_FBONIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2784.501646; Eh | ||||
5-Oct-2022 | /template-1/int2 int2_BFINIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.41183734; Eh | ||||
5-Oct-2022 | /template-1/int2 int2_FFINIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.40054526; Eh | ||||
5-Oct-2022 | /template-1/int2 int2_FBIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.41985751; Eh | ||||
5-Oct-2022 | /template-1/int3 int3_FBIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.42984500; Eh | ||||
5-Oct-2022 | /template-1/int2 int2_FFOAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.40382427; Eh |
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- 285 C-H activation