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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 ¹TS_s14 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.5219005; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s13_c1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -5046.2720215; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³I_s2 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4813.7653247; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s13 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -5046.2744327; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s11 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.5282951; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s12 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.5245549; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s10_c1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.5330253; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³I_s1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.5976496; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s10 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.533332; Eh | ||||
| 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s9 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1445.5409631; Eh |
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- 748 Reaction mechanisms
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- 529 Copper
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- 294 Imine Condensation
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