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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/int1 23_FFIAOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2299.7278073; Eh | ||||
5-Oct-2022 | /template-2/int1 20_BBONON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2299.7293253; Eh | ||||
5-Oct-2022 | /template-2/int1 22_BBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09169706; Eh | ||||
5-Oct-2022 | /template-2/int1 19_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09337368; Eh | ||||
5-Oct-2022 | /template-2/int1 21_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09313763; Eh | ||||
5-Oct-2022 | /template-2/int1 24_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09424827; 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/int5 int5_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3205.03380053; 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 |
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- 157 C-H activation
- 157 Olefination
- 157 Palladium
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- 157 Gaussian