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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/ts4 ts4_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14096255; Eh | |||
![]() | 5-Oct-2022 | /template-3/ts4 ts4_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14206287; Eh | |||
![]() | 5-Oct-2022 | /template-3/mono_HFIP ts1_3FFONIA_c2_HFIP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3846.53797293; Eh | |||
![]() | 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/mono_HFIP ts1_BFINIA_HFIP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3846.54601677; 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/no_MCP_strain ts1_noMCP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2498.94336907; Eh | |||
![]() | 5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FBONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85406954; 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 | |||
![]() | 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 |
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Subject
- 153 C-H activation
- 115 Olefination
- 38 Arynes
- 38 DFT
- 38 Homogeneous catalysis
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- 153 Gaussian