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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2026 | teoa_deprot_conf2 | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | CC-PVDZ GEN | -517.605439888; Eh | |||
| 8-May-2026 | teoa-coo_anion | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | CC-PVDZ GEN | -706.251124721; Eh | |||
| 8-May-2026 | teoa_cat-rad | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | CC-PVDZ GEN | -517.916657030; Eh | |||
| 8-May-2026 | teoa_rad_O | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | CC-PVDZ GEN | -517.462003054; Eh | |||
| 8-May-2026 | teoa_rad | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | CC-PVDZ GEN | -517.454958963; Eh | |||
| 8-May-2026 | teoa_cat | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | CC-PVDZ GEN | -517.340755118; Eh | |||
| 8-May-2026 | teoa | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | CC-PVDZ GEN | -518.107510667; Eh | |||
| 8-May-2026 | ts-hat_teoa_C-to-O | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | CC-PVDZ GEN | -517.453876628; Eh | |||
| 8-May-2026 | ts-hat_teoa-bi-rad_Ca | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | CC-PVDZ GEN | -1208.29675380; Eh | |||
| 8-May-2026 | ts-hat_teoa-bi-rad_O_2 | Solé Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | CC-PVDZ GEN | -1208.30255349; Eh |
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