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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Oct-2023 | /Single_Point IV_c11_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5752059; Eh | |||
![]() | 30-Oct-2023 | /Single_Point IV_c12_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5744613; Eh | |||
![]() | 30-Oct-2023 | /Single_Point IV_c15_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5731715; Eh | |||
![]() | 30-Oct-2023 | /Single_Point IV_c16_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5715037; Eh | |||
![]() | 30-Oct-2023 | /Single_Point IV_c14_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5726457; Eh | |||
![]() | 30-Oct-2023 | /Single_Point IV_c17_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5731104; Eh | |||
![]() | 30-Oct-2023 | /Single_Point IV_c13_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5731833; Eh | |||
| 26-Feb-2024 | ch3cooch3-bpin-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -522.522833484; Eh | ||||
| 26-Feb-2024 | ch3cooch3-ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -308.360261200; Eh | ||||
| 26-Feb-2024 | ch3cooch3-cch-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D) | -345.236219247; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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