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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/int2 5_BBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.02950329; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 6_FBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03590828; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 8_BFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03113489; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 4_BBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03955437; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 7_FBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03966619; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 3_BBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03070477; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 11_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03281232; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 12_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03378167; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 13_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.02788000; Eh | |||
![]() | 5-Oct-2022 | /template-3/int3 int3c5_FBONIA_QRCR | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.04809361; Eh |
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Subject
- 157 C-H activation
- 157 Palladium
Method
- 12 RB3LYP