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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/5F_isomer_58 5F_isomer_58 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5103892; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/6F_isomer_64 6F_isomer_64 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -980.6941232; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_59 5F_isomer_59 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5098365; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/sp/5F_isomer_61 5F_isomer_61 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -881.5106801; Eh | ||||
![]() | 6-Mar-2026 | aldol_neutral_second_TS36 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.266959024730; Eh | - | - | |
![]() | 6-Mar-2026 | aldol_neutral_second_TS37 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.265504387196; Eh | - | - | |
![]() | 6-Mar-2026 | aldol_neutral_second_TS34 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.266049580577; Eh | - | - | |
![]() | 6-Mar-2026 | aldol_neutral_second_TS118 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.265008082196; Eh | - | - | |
![]() | 6-Mar-2026 | aldol_neutral_second_TS119 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.265086032349; Eh | - | - | |
![]() | 6-Mar-2026 | aldol_neutral_second_TS120 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.267549499186; 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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