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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2024 | /model_system N2_gas | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -109.524129065; Eh | ||||
9-Jan-2024 | /model_system ketone_acetal_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.84221883; Eh | ||||
9-Jan-2024 | /model_system CHCR_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.88315521; Eh | ||||
9-Jan-2024 | /model_system TS7_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81900703; Eh | ||||
9-Jan-2024 | /model_system TS8_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.81952789; Eh | ||||
9-Jan-2024 | /model_system TS12_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.82776830; Eh | ||||
9-Jan-2024 | /model_system TS6_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.81923983; Eh | ||||
9-Jan-2024 | /model_system TS11_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.84514670; Eh | ||||
9-Jan-2024 | /model_system TS10_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.84055894; Eh | ||||
9-Jan-2024 | /model_system TS8_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.82342209; Eh |
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- 149 C-H activation
- 92 C-C activation
- 57 Carbenes
- 57 Lactones
- 36 Copper