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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/int2 int2_FFOAIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2863.0468804; Eh | |||
![]() | 5-Oct-2022 | /template-2/int2 int2_BFONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2859.86445421; Eh | |||
![]() | 5-Oct-2022 | /template-2/int6 int6_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -3208.6235195; Eh | |||
![]() | 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 |
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Subject
- 278 Olefination
Method
- 12 RB3LYP