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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-2/int6 int6_FFONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -3208.6210897; Eh | |||
![]() | 5-Oct-2022 | /template-2/int3 int3_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2859.89153161; Eh | |||
![]() | 5-Oct-2022 | /template-2/int4 int4_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3205.00649009; Eh | |||
![]() | 5-Oct-2022 | /template-2/int2 int2_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2859.86722639; Eh | |||
![]() | 5-Oct-2022 | /template-2/int5 int5_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3205.03380053; Eh | |||
![]() | 5-Oct-2022 | /sm template-3 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | GEN | -2226.63325764; Eh | |||
![]() | 5-Oct-2022 | /sm quinoline | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -401.091642987; Eh | |||
![]() | 5-Oct-2022 | /template-2/int7 int7_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3205.04098859; Eh | |||
![]() | 5-Oct-2022 | /sm palladium_acetate_trimer | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -1751.58724154; Eh | |||
![]() | 5-Oct-2022 | /sm ethyl_acrylate | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -345.089434984; Eh |
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- 188 C-H activation
- 157 Palladium
- 31 Catellani Reaction
- 31 Cobalt