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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_17 3F_isomer_17 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -682.753983131; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/3F_isomer_24 3F_isomer_24 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -682.752906944; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/2F_isomer_6 2F_isomer_6 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -583.614725034; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/1F_isomer_2 1F_isomer_2 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -484.468970028; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/1F_isomer_3 1F_isomer_3 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -484.468711247; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c96h24/Cl4_c96h24.plan Cl4_c96h24.plan | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CBSB1 | -4128.37044021; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c96h24/Cl5_c96h24 Cl5_c96h24 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CBSB1 | -4128.36101414; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c96h24/Cl4_c96h24 Cl4_c96h24 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CBSB1 | -4128.36014274; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/3F_isomer_26 3F_isomer_26 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -682.747223700; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/3F_isomer_21 3F_isomer_21 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -682.750946892; 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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