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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-May-2024 | /EDA ZnL2 | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | BP86 | - | -6.661770; eV | |||
| 31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4662.16384758; Eh | |||
| 31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4662.38245724; Eh | |||
| 31-Mar-2024 | nitrobenzene_protonated-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -434.66388760; Eh | |||
| 31-Mar-2024 | chloroimidazopyrazine-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -853.80227373; Eh | |||
| 31-Mar-2024 | chloroimidazopyrazine+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -853.87663658; Eh | |||
| 31-Mar-2024 | chloroimidazopyrazine+0e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -854.09904796; Eh | |||
| 31-Mar-2024 | chlorobutane+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -617.15691413; Eh | |||
| 31-Mar-2024 | chlorobutane+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -616.92922945; Eh | |||
| 31-Mar-2024 | phenol-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.78213978; Eh |
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- 253 Lewis acids
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- 238 cannabinoid
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
- 126 density functional theory
- 126 Dications
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