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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15-Jul-2024 | /Single-Points ²K | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2782.3222141; Eh | ||||
| 15-Jul-2024 | /Single-Points TS4 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2782.3169746; Eh | ||||
| 15-Jul-2024 | /Single-Points TS5 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3010.6098025; Eh | ||||
| 15-Jul-2024 | /Single-Points ²L | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2782.3770552; Eh | ||||
| 15-Jul-2024 | /Single-Points TS6 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3243.19952; Eh | ||||
| 15-Jul-2024 | /Single-Points ⁴I_(SqP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3010.5876014; Eh | ||||
| 15-Jul-2024 | /Single-Points ²I_THFc1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3243.2154133; Eh | ||||
| 15-Jul-2024 | /Single-Points ²I_THF | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3243.223188; Eh | ||||
| 15-Jul-2024 | /Single-Points ³J | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2550.3543121; Eh | ||||
| 15-Jul-2024 | /Single-Points ¹J | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -2550.3522284; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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