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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 TS4_H-cis-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80811628; Eh | ||||
9-Jan-2024 | /model_system TS4_H-cis-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80517408; Eh | ||||
9-Jan-2024 | /model_system TS4_H-cis-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80849710; Eh | ||||
9-Jan-2024 | /model_system TS4_H-cis-boat-in | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.80492250; Eh | ||||
9-Jan-2024 | /model_system TS2_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1429.87239645; Eh | ||||
9-Jan-2024 | /model_system rh2hco4_gas | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -975.834325994; Eh | ||||
9-Jan-2024 | /model_system TS2_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1429.87167957; Eh | ||||
9-Jan-2024 | /model_system TS1_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D) | -454.024971717; Eh | ||||
9-Jan-2024 | /model_system TS3_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1320.35202621; 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 |
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