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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/Cl4F_isomer_45_0 Cl4F_isomer_45_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99349038; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_54_1 Cl5F_isomer_54_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.14629474; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_58_1 Cl5F_isomer_58_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1341.14028410; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_57_1 Cl5F_isomer_57_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | CBSB1 | -1341.13746797; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_56_1 Cl5F_isomer_56_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1341.13573719; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/3F_isomer_18 3F_isomer_18 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -683.1200634; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/3F_isomer_14 3F_isomer_14 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -683.1077265; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/3F_isomer_17 3F_isomer_17 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -683.1151018; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/3F_isomer_20 3F_isomer_20 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -683.1203538; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/3F_isomer_16 3F_isomer_16 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -683.1147385; 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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