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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15-Feb-2023 | TS2_A_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3705.4033095; Eh | ||||
| 15-Feb-2023 | TS4_A_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3705.4005086; Eh | ||||
| 15-Feb-2023 | C_1A_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3705.4081616; Eh | ||||
| 15-Feb-2023 | C2A_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3705.4034434; Eh | ||||
| 15-Feb-2023 | D₁_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3705.4182785; Eh | ||||
| 15-Feb-2023 | D₂_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3705.4369573; Eh | ||||
| 15-Feb-2023 | F_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1638.451569; Eh | ||||
![]() | 24-Jul-2023 | /Isomerization_SP TS2_Iso_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5012525; Eh | |||
![]() | 24-Jul-2023 | /Isomerization_SP TS1_Iso_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5006829; Eh | |||
![]() | 24-Jul-2023 | /Isomerization_SP Intermediate2_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5584805; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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