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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/5F_isomer_50 5F_isomer_50 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -881.023633466; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_35 4F_isomer_35 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.897177032; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_38 4F_isomer_38 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.899200092; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_45 4F_isomer_45 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.889962858; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_36 4F_isomer_36 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.892613451; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/4F_isomer_40 4F_isomer_40 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -781.890452430; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_62_0 Cl5F_isomer_62_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.13197884; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_70_0 Cl6F_isomer_70_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1440.27066503; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_71_0 Cl6F_isomer_71_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1440.26870967; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_73_0 Cl6F_isomer_73_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1440.27199470; 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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