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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 4_BBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03955437; Eh | ||||
5-Oct-2022 | /template-3/int2 2_BBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.04038654; Eh | ||||
5-Oct-2022 | /template-3/int1 24_FBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26311643; 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/int3 int3c5_FFINIA_QRCF | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.06081119; 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 | ||||
5-Oct-2022 | /template-3/int3 int3c5_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.04729101; 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/int2 15_FFIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03662190; Eh | ||||
5-Oct-2022 | /template-3/int2 11_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03281232; Eh |
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- 157 C-H activation
- 157 Olefination
- 157 Palladium