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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/mono_HFIP ts1_2FFINIA_c6 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3846.55096818; Eh | ||||
5-Oct-2022 | /template-3/Pd_Ag ts1_PdAg(OAc)3 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3453.92172010; 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 | ||||
5-Oct-2022 | /template-3/int7 int7_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3403.20488822; Eh | ||||
5-Oct-2022 | /template-3/int5 int5_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -3403.10665217; Eh | ||||
5-Oct-2022 | /template-3/int6 int6_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3403.16376944; Eh | ||||
5-Oct-2022 | /template-3/mono_HFIP ts1_BFINIA_HFIP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3846.54601677; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_BFONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85312149; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FFONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85791330; Eh |
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- 334 C-H activation
- 285 Palladium
- 49 Catellani Reaction
- 49 Cobalt