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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/anion/Cl4F_isomer_37_1 Cl4F_isomer_37_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1242.00074973; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_15_0 Cl3F_isomer_15_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1142.84923398; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_44_1 Cl4F_isomer_44_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99986453; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_17_0 Cl3F_isomer_17_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | CBSB1 | -1142.85227707; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_18_1 Cl3F_isomer_18_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1142.85376896; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl2F_isomer_9_0 Cl2F_isomer_9_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1043.70570562; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_35_1 Cl4F_isomer_35_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1242.00546192; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_34_1 Cl4F_isomer_34_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1242.00068883; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_42_1 Cl4F_isomer_42_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1242.00155920; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_33_1 Cl4F_isomer_33_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1242.00084181; 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
- 3145 Homogeneous catalysis
- 3047 boron
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