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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 3_FFIAIN | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64632099; Eh | ||||
5-Oct-2022 | /template-1/int1 2_FBIAOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64317281; Eh | ||||
5-Oct-2022 | /template-1/int1 1_FBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64761668; Eh | ||||
5-Oct-2022 | /template-1/int1 7_FFIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64701881; Eh | ||||
5-Oct-2022 | /template-1/int1 9_BBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64541282; Eh | ||||
5-Oct-2022 | /template-1/int1 6_FFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN DEF2TZVPP | -2221.1774849; Eh | ||||
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/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 |
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- 188 C-H activation
- 157 Palladium
- 31 Catellani Reaction
- 31 Cobalt