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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/4F_isomer_30 4F_isomer_30 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3098775; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_36 4F_isomer_36 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3105379; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_28 4F_isomer_28 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3043738; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/2F_isomer_7 2F_isomer_7 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -583.9183415; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_52 5F_isomer_52 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5048885; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_55 5F_isomer_55 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5107862; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_50 5F_isomer_50 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.4993199; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_53 5F_isomer_53 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.4977115; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/6F_isomer_71 6F_isomer_71 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -980.6985773; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_54 5F_isomer_54 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5053144; 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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