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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15-Jul-2024 | /Geom_Opt_SI_Additional ¹TS_s15 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -4347.70398621; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ¹TS_s15_c1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GENECP | -4347.68777855; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ¹TS_s15_c2 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -4347.68977648; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ²I_s4 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -4347.62886661; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ³I_s2 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -4812.79516917; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ³TS_s12 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -4347.71974858; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ³TS_s13_c1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -5045.21219541; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ³TS_s13_c2 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -4812.71996199; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ³TS_s13 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -5045.21623302; Eh | ||||
| 15-Jul-2024 | /Geom_Opt_SI_Additional ¹I_s3 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -4347.79496700; Eh |
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