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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 22_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26160973; Eh | ||||
5-Oct-2022 | /template-3/int1 23_BFOAOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25727084; Eh | ||||
5-Oct-2022 | /template-3/int1 25_BOAOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25433563; Eh | ||||
5-Oct-2022 | /template-3/int2 5_BBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.02950329; Eh | ||||
5-Oct-2022 | /template-3/int2 7_FBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03966619; Eh | ||||
5-Oct-2022 | /template-3/int2 6_FBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03590828; Eh | ||||
5-Oct-2022 | /template-3/int2 8_BFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03113489; Eh | ||||
5-Oct-2022 | /template-3/Pd_Ag ts1-PdAg-(OAc)2-MPAA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN DEF2TZVPP | -3665.5248553; Eh | ||||
5-Oct-2022 | /template-3/int5 int5_FFINIA_QRCF | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3403.19658484; Eh | ||||
5-Oct-2022 | /template-3/int6 int6_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3403.17315412; Eh |
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- 157 C-H activation
- 157 Olefination
- 157 Palladium
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- 157 Gaussian