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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-1/int6-a int6-a_FFIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3126.54798965; Eh | |||
 | 5-Oct-2022 | /template-1/int6-a int6-a_BFINIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3126.54377321; Eh | |||
 | 5-Oct-2022 | /template-1/int6 int6_FBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -3130.0736472; Eh | |||
 | 5-Oct-2022 | /template-1/int7 int7_FFIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3126.58657224; Eh | |||
 | 5-Oct-2022 | /template-1/int5 int5_FFIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3126.57936193; Eh | |||
 | 28-Feb-2024 | SP_p_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -825.499312; Eh | |||
| 28-Feb-2024 | Int9 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1429.41469209; Eh | |||
| 28-Feb-2024 | Int5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79901213; Eh | |||
| 28-Feb-2024 | SP_OAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -228.6726907; Eh | |||
| 28-Feb-2024 | TS_p_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1402.86038985; Eh |
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- 470 C-H activation
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis