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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Mar-2026 | /clnanographene/freq/c54h18/Cl3_c54h18.plan Cl3_c54h18.plan | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RHF | CBSB1 STO-3G | -2526.13411313; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c54h18/Cl3_c54h18 Cl3_c54h18 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | CBSB1 STO-3G | -2526.14080412; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c54h18/Cl2_c54h18 Cl2_c54h18 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | CBSB1 STO-3G | -2526.12133932; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c54h18/Cl1_c54h18 Cl1_c54h18 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RHF | CBSB1 STO-3G | -2526.12094077; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c54h18/Cl4_c54h18 Cl4_c54h18 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RHF | CBSB1 STO-3G | -2526.12132487; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c54h18/Cl4_c54h18.plan Cl4_c54h18.plan | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CBSB1 | -2526.14030353; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c96h24/Cl1_c96h24 Cl1_c96h24 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CBSB1 | -4128.36114676; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c96h24/Cl3_c96h24 Cl3_c96h24 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CBSB1 | -4128.36077410; Eh | ||||
| 6-Mar-2026 | /clnanographene/freq/c96h24/Cl2_c96h24 Cl2_c96h24 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CBSB1 | -4128.36084816; Eh | ||||
| 6-Mar-2026 | /clnanographene/c96h24/sp/Cl4_c96h24 Cl4_c96h24 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RMN15 | CBSB3** 6-311G(2DF,2P) | -4130.1887474; Eh |
Results 391451-391460 of 402241 (Search time: 0.223 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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