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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_63_0 Cl5F_isomer_63_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.13421839; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl7F_isomer_75_1 Cl7F_isomer_75_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1539.40465921; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_60_1 Cl5F_isomer_60_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.13267862; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_69_0 Cl6F_isomer_69_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1440.26078790; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_61_1 Cl5F_isomer_61_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | CBSB1 | -1341.13884783; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_64_0 Cl6F_isomer_64_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1440.28074218; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_65_0 Cl6F_isomer_65_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1440.27011849; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_37 4F_isomer_37 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3101407; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_47 4F_isomer_47 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3097705; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_38 4F_isomer_38 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3168564; Eh |
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Subject
- 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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