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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 ³E | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1444.51010704; Eh | ||||
| 15-Jul-2024 | /Geom_Opt ²N | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1213.36991272; Eh | ||||
| 15-Jul-2024 | /Geom_Opt ²TS3ᴛʜꜰ | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -1904.76227239; Eh | ||||
| 15-Jul-2024 | /Geom_Opt ²Fᴘʀᴄ | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1904.76296489; Eh | ||||
| 15-Jul-2024 | /Geom_Opt ⁴I_(SqP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1672.72128338; Eh | ||||
| 15-Jul-2024 | /Geom_Opt ²I_THF | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1905.26499166; Eh | ||||
| 15-Jul-2024 | /Geom_Opt ⁴I_(Td) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1672.73660271; Eh | ||||
| 15-Jul-2024 | /Geom_Opt ²I_(SqP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1672.75182186; Eh | ||||
| 15-Jul-2024 | /Geom_Opt ³H | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1444.53876579; Eh | ||||
| 15-Jul-2024 | /Geom_Opt TS3_c1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -1904.76314495; Eh |
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