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http://hdl.handle.net/1942/5222Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | MARTIN, Jan | - |
| dc.date.accessioned | 2007-12-20T15:56:45Z | - |
| dc.date.available | 2007-12-20T15:56:45Z | - |
| dc.date.issued | 1996 | - |
| dc.identifier.citation | Chemical physics letters, 259(5-6). p. 679-682 | - |
| dc.identifier.uri | http://hdl.handle.net/1942/5222 | - |
| dc.description.abstract | Abstract An exhaustive ab initio convergence study, using coupled cluster methods and basis sets of up to [7s6p5d4f3g2h/5s4p3d2f1g] quality, of the total atomization energy of HCN(g), both directly and via the isogyric reaction 2 HCN → C2H2 + N2, leads to a best estimate of Σ D0=303.08±0.25 kcal/mol, in between thermochemical and spectroscopic experimental values. The best estimate for Δf0 = 31.04±0.25 kcal/mol, or 129.9±1 kJ/mol. | - |
| dc.language.iso | en | - |
| dc.title | The total atomization energy and heat of formation of HCN(g) | - |
| dc.type | Journal Contribution | - |
| dc.identifier.epage | 682 | - |
| dc.identifier.issue | 5-6 | - |
| dc.identifier.spage | 679 | - |
| dc.identifier.volume | 259 | - |
| dc.bibliographicCitation.oldjcat | - | |
| dc.identifier.doi | 10.1016/0009-2614(96)00899-8 | - |
| item.fulltext | No Fulltext | - |
| item.contributor | MARTIN, Jan | - |
| item.accessRights | Closed Access | - |
| item.fullcitation | MARTIN, Jan (1996) The total atomization energy and heat of formation of HCN(g). In: Chemical physics letters, 259(5-6). p. 679-682. | - |
| Appears in Collections: | Research publications | |
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