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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_30_1 Cl4F_isomer_30_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99714204; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_31_0 Cl4F_isomer_31_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.98935040; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_21_0 Cl3F_isomer_21_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1142.85180160; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_20_1 Cl3F_isomer_20_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1142.86426006; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_26_0 Cl3F_isomer_26_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1142.85398781; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_29_0 Cl4F_isomer_29_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | CBSB1 | -1242.00131880; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl3F_isomer_19_0 Cl3F_isomer_19_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1142.86021168; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_32_1 Cl4F_isomer_32_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1241.98946286; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_63_1 Cl5F_isomer_63_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.13622844; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_67_1 Cl6F_isomer_67_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1440.27319600; 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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