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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Mar-2026 | aldol_neutral_initial_TS22_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.266321588814; Eh | - | - | |
![]() | 6-Mar-2026 | aldol_neutral_initial_TS24_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.264132834783; Eh | - | - | |
![]() | 6-Mar-2026 | aldol_neutral_initial_TS25_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.264133514296; Eh | - | - | |
![]() | 6-Mar-2026 | aldol_neutral_initial_TS32_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.262056803138; Eh | - | - | |
| 6-Mar-2026 | /fluronapthalene/anion/Cl6F_isomer_65_1 Cl6F_isomer_65_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1440.27400194; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_58_0 Cl5F_isomer_58_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1341.13654542; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_40_1 Cl4F_isomer_40_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99784765; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_40_0 Cl4F_isomer_40_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99262996; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl4F_isomer_47_0 Cl4F_isomer_47_0 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -1241.99691106; Eh | ||||
| 6-Mar-2026 | /fluronapthalene/anion/Cl5F_isomer_62_1 Cl5F_isomer_62_1 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | - | CBSB1 | -1341.13727270; Eh |
Results 387781-387790 of 397899 (Search time: 0.221 seconds).
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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
- 3145 Homogeneous catalysis
- 3047 boron
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