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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Mar-2026 | /flurobenzene/3F_isomer_7 3F_isomer_7 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -529.328932705; Eh | ||||
| 6-Mar-2026 | /flurobenzene/5F_isomer_12 5F_isomer_12 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -727.596359827; Eh | ||||
| 6-Mar-2026 | /flurobenzene/4F_isomer_11 4F_isomer_11 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -628.465489124; Eh | ||||
| 6-Mar-2026 | /flurobenzene/4F_isomer_9 4F_isomer_9 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -628.460701068; Eh | ||||
| 6-Mar-2026 | /flurobenzene/3F_isomer_8 3F_isomer_8 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -529.336139092; Eh | ||||
| 6-Mar-2026 | /flurobenzene/2F_isomer_5 2F_isomer_5 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -430.190333833; Eh | ||||
| 6-Mar-2026 | /flurobenzene/3F_isomer_6 3F_isomer_6 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -529.324083146; Eh | ||||
| 6-Mar-2026 | /flurobenzene/6F_isomer_13 6F_isomer_13 | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -826.725230746; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl2F_isomer_5.log Cl2F_isomer_5.log | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CBSB1 STO-3G | -890.277577254; Eh | ||||
| 6-Mar-2026 | /flurobenzene/anion/Cl2F_isomer_5.plan Cl2F_isomer_5.plan | Charapale, Omkar | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | CBSB1 STO-3G | -890.292836266; 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
- 3145 Homogeneous catalysis
- 3047 boron
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