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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-Point_SI_Additional ²TS_s8 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1445.5439864; Eh | ||||
| 15-Jul-2024 | /Single-Points ³TS2ᴛʜꜰ | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2782.4174349; Eh | ||||
| 15-Jul-2024 | /Single-Points ³Eᴘʀᴄ | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2782.4179507; Eh | ||||
| 15-Jul-2024 | /Single-Points ³E | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2782.4391743; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ¹TS_s15_c2 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.493162; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ²I_s4 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.4258912; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s7 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1674.1171703; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s4 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1905.8286499; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s6 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1905.6705689; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s5 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1905.6807149; Eh |
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- 748 Reaction mechanisms
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- 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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