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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_49_0 Cl4F_isomer_49_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99725659; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_46_0 Cl4F_isomer_46_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99698333; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_51_0 Cl5F_isomer_51_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | CBSB1 | -1341.14171737; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_41_0 Cl4F_isomer_41_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1242.00578034; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_36_0 Cl4F_isomer_36_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1242.00598553; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_39_1 Cl4F_isomer_39_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1242.00521424; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_50_0 Cl5F_isomer_50_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.14073774; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_59_1 Cl5F_isomer_59_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.13798679; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_45_1 Cl4F_isomer_45_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99732676; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_54_0 Cl5F_isomer_54_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.13099613; 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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