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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/Cl3F_isomer_8.plan Cl3F_isomer_8.plan | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RHF | CBSB1 STO-3G | -989.435714636; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl4F_isomer_11 Cl4F_isomer_11 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1088.56092655; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl5F_isomer_12 Cl5F_isomer_12 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1187.69601057; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl4F_isomer_10 Cl4F_isomer_10 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1088.56186803; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl3F_isomer_6 Cl3F_isomer_6 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -989.429611435; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl3F_isomer_8 Cl3F_isomer_8 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -989.427403641; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl3F_isomer_7 Cl3F_isomer_7 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -989.434841231; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl4F_isomer_9 Cl4F_isomer_9 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1088.57054721; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl6F_isomer_13 Cl6F_isomer_13 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1286.82930569; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_22_0 Cl3F_isomer_22_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1142.85915395; 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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