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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_43 4F_isomer_43 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3161667; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/0F_isomer_1 0F_isomer_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -385.5129738; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl2F_isomer_6_0 Cl2F_isomer_6_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1043.71532401; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl2F_isomer_7_0 Cl2F_isomer_7_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1043.71787545; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/7F_isomer_74 7F_isomer_74 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -1079.8870168; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/1F_isomer_2 1F_isomer_2 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -484.7159631; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/2F_isomer_12 2F_isomer_12 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -583.614054016; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/3F_isomer_20 3F_isomer_20 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -682.758895691; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/3F_isomer_22 3F_isomer_22 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -682.753022940; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/2F_isomer_10 2F_isomer_10 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -583.607674733; Eh |
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- 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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