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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 14_BFOAON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.08894468; Eh | ||||
5-Oct-2022 | /template-2/int1 15_FBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09757332; Eh | ||||
5-Oct-2022 | /template-2/int1 9_FBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09893000; Eh | ||||
5-Oct-2022 | /template-2/int1 12_BBOAOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.08729682; 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 18_FFONOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.08759119; 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 17_BFOAOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09014879; Eh | ||||
5-Oct-2022 | /template-2/int1 16_FBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2297.09562179; Eh | ||||
5-Oct-2022 | /template-2/int2 int2_FFIAIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN DEF2TZVPP | -2863.0504132; Eh |
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- 157 Olefination
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- 12 RB3LYP