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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 dtbbpy | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -810.3038345; Eh | ||||
| 15-Jul-2024 | /Single-Points HCl | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -460.841374; Eh | ||||
| 15-Jul-2024 | /Single-Points HBr | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -2574.7941651; Eh | ||||
| 15-Jul-2024 | /Single-Points K₂HPO₄ | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -1843.2191386; Eh | ||||
| 15-Jul-2024 | /Single-Points K₃PO₄ | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -2442.6016242; Eh | ||||
| 15-Jul-2024 | /Single-Points KCl | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -1060.2743048; Eh | ||||
| 15-Jul-2024 | /Single-Points HI | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -298.4081757; Eh | ||||
| 15-Jul-2024 | /Single-Points THF•ᐧᐧᐧHI | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -530.3236105; Eh | ||||
| 15-Jul-2024 | /Single-Points THF•ᐧᐧᐧTHF | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -464.4828217; Eh | ||||
| 15-Jul-2024 | /Single-Points Ph•ᐧᐧᐧTHF | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -464.2477824; Eh |
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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