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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/3F_isomer_25 3F_isomer_25 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -682.753342581; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/3F_isomer_27 3F_isomer_27 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -682.752305849; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_29 4F_isomer_29 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.891339242; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_31 4F_isomer_31 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.891165986; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_33 4F_isomer_33 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.892008977; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_34 4F_isomer_34 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.898311517; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_28 4F_isomer_28 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.885828863; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_50_1 Cl5F_isomer_50_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.14073767; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_43_1 Cl4F_isomer_43_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1242.00047279; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_47_1 Cl4F_isomer_47_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99867649; 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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