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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/sp/4F_isomer_46 4F_isomer_46 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3099406; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_41 4F_isomer_41 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3213238; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_44 4F_isomer_44 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.315042; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_40 4F_isomer_40 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3092926; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_45 4F_isomer_45 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.308976; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/4F_isomer_42 4F_isomer_42 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -782.3144978; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_3Li+_3e-_Li2S_opt | Escayola Gordils, Sílvia | - | Single point Minimum | U-DFT | def2-mSVP | -2504.389234974; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_Li+_e-_2Li2S_opt | Escayola Gordils, Sílvia | - | Single point Minimum | U-DFT | def2-mSVP | -2091.466907013; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_3Li+_3e-_Li2S_sp | Escayola Gordils, Sílvia | - | Single point | U-DFT | def2-TZVPD | -2508.080772071; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_5Li+_5e-_Nface_sp | Escayola Gordils, Sílvia | - | Single point | U-DFT | def2-TZVPD | -2921.464687626; 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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