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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/Cl3F_isomer_18_0 Cl3F_isomer_18_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1142.85910363; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_15_1 Cl3F_isomer_15_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1142.85913988; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_16_1 Cl3F_isomer_16_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1142.86525615; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_14_0 Cl3F_isomer_14_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1142.85622430; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl2F_isomer_8_0 Cl2F_isomer_8_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | CBSB1 | -1043.72385610; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl2F_isomer_13_0 Cl2F_isomer_13_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1043.71633691; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/6F_isomer_69 6F_isomer_69 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -980.6917656; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/6F_isomer_73 6F_isomer_73 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -980.6979516; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/6F_isomer_68 6F_isomer_68 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -980.6985048; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_39 4F_isomer_39 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3157551; 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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