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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 10-Mar-2021 | /COPPER 2c2pin-Cu | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2690.8074603; Eh | ||||
| 10-Mar-2021 | /ANIONIC 32pindan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RwB97XD | 6-31G(D,P) | -1380.70652620; Eh | ||||
| 10-Mar-2021 | /ANIONIC 2apindan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RwB97XD | 6-31G(D,P) | -970.092002058; Eh | ||||
| 10-Mar-2021 | /ANIONIC 2bpindan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1009.3950879; Eh | ||||
| 10-Mar-2021 | /ANIONIC 2cpindan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1201.088593; Eh | ||||
| 10-Mar-2021 | /ANIONIC 2c2dan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1310.1102861; Eh | ||||
| 10-Mar-2021 | /ANIONIC 2a2dan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1079.1124978; Eh | ||||
| 10-Mar-2021 | /ANIONIC 2b2dan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1118.414064; Eh | ||||
| 14-Oct-2021 | /STEP-A/iPrOH BneopOiPr | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -565.629402451; Eh | ||||
| 14-Oct-2021 | /STEP-A/iPrOH TSA-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1696.97325961; Eh |
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Subject
- 186 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016