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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/int2 int2_FBIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.41985751; Eh | ||||
5-Oct-2022 | /template-1/int3 int3_FBIAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.42984500; Eh | ||||
5-Oct-2022 | /template-1/int2 int2_FFOAIA_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2781.40382427; Eh | ||||
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 |
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- 188 C-H activation
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- 31 Cobalt