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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/sp/2F_isomer_13 2F_isomer_13 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -583.9176342; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/2F_isomer_4 2F_isomer_4 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -583.9124034; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_69_1 Cl6F_isomer_69_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1440.27059090; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_34_0 Cl4F_isomer_34_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | CBSB1 | -1241.99702031; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/6F_isomer_67/6F_isomer_67 6F_isomer_67 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -980.6992358; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_62 5F_isomer_62 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5034054; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_63 5F_isomer_63 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5043585; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/3F_isomer_19 3F_isomer_19 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -683.1208231; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/3F_isomer_24 3F_isomer_24 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -683.1146569; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_51 5F_isomer_51 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5055042; 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
- 3145 Homogeneous catalysis
- 3047 boron
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