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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Mar-2026 | /flurobenzene/anion/Cl0F_isomer_1.log Cl0F_isomer_1.log | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -691.979549492; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl2F_isomer_5 Cl2F_isomer_5 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -890.292836288; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl2F_isomer_4 Cl2F_isomer_4 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -890.294242873; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl2F_isomer_3 Cl2F_isomer_3 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -890.287313121; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl1F_isomer_2 Cl1F_isomer_2 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -791.144860272; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl0F_isomer_1 Cl0F_isomer_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -691.979549490; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl1_c6h6 Cl1_c6h6 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RHF | CBSB1 STO-3G | -691.994545409; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_53_0 Cl5F_isomer_53_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.12072320; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_51_1 Cl5F_isomer_51_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.13397108; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_48_0 Cl4F_isomer_48_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1242.00083591; Eh |
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- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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