Matches in SemOpenAlex for { <https://semopenalex.org/work/W2952807796> ?p ?o ?g. }
Showing items 1 to 80 of
80
with 100 items per page.
- W2952807796 abstract "A long-standing controversy concerning the heat of formation of methylenimine has been addressed by means of the W2 (Weizmann-2) ab initio thermochemical approach. Our best calculated values, DeltaHf298(CH2NH)=21.1+/-0.5 kcal/mol and DeltaHf298(CH2NH2+)=179.4+/-0.5 kcal/mol, are in good agreement with the most recent measurements but carry a much smaller uncertainty. As a by-product, we obtain the first-ever accurate anharmonic force field for methylenimine: upon consideration of the appropriate resonances, the experimental gas-phase band origins are all reproduced to better than 10 cm-1. Consideration of the difference between a fully anharmonic zero-point vibrational energy and B3LYP/cc-pVTZ harmonic frequencies scaled by 0.985 suggests that the calculation of anharmonic zero-point vibrational energies can generally be dispensed with, even in benchmark work, for rigid molecules." @default.
- W2952807796 created "2019-06-27" @default.
- W2952807796 creator A5030186105 @default.
- W2952807796 creator A5058573585 @default.
- W2952807796 creator A5081999738 @default.
- W2952807796 creator A5090067241 @default.
- W2952807796 date "2001-01-10" @default.
- W2952807796 modified "2023-09-27" @default.
- W2952807796 title "Definitive heat of formation of methylenimine, CH2=NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory" @default.
- W2952807796 cites W2377283066 @default.
- W2952807796 cites W622928689 @default.
- W2952807796 cites W645729583 @default.
- W2952807796 hasPublicationYear "2001" @default.
- W2952807796 type Work @default.
- W2952807796 sameAs 2952807796 @default.
- W2952807796 citedByCount "0" @default.
- W2952807796 crossrefType "posted-content" @default.
- W2952807796 hasAuthorship W2952807796A5030186105 @default.
- W2952807796 hasAuthorship W2952807796A5058573585 @default.
- W2952807796 hasAuthorship W2952807796A5081999738 @default.
- W2952807796 hasAuthorship W2952807796A5090067241 @default.
- W2952807796 hasConcept C10803110 @default.
- W2952807796 hasConcept C121332964 @default.
- W2952807796 hasConcept C127934551 @default.
- W2952807796 hasConcept C145148216 @default.
- W2952807796 hasConcept C147368240 @default.
- W2952807796 hasConcept C147724859 @default.
- W2952807796 hasConcept C184779094 @default.
- W2952807796 hasConcept C185592680 @default.
- W2952807796 hasConcept C18762648 @default.
- W2952807796 hasConcept C202444582 @default.
- W2952807796 hasConcept C2781442258 @default.
- W2952807796 hasConcept C33923547 @default.
- W2952807796 hasConcept C53104380 @default.
- W2952807796 hasConcept C62520636 @default.
- W2952807796 hasConcept C9652623 @default.
- W2952807796 hasConcept C97355855 @default.
- W2952807796 hasConceptScore W2952807796C10803110 @default.
- W2952807796 hasConceptScore W2952807796C121332964 @default.
- W2952807796 hasConceptScore W2952807796C127934551 @default.
- W2952807796 hasConceptScore W2952807796C145148216 @default.
- W2952807796 hasConceptScore W2952807796C147368240 @default.
- W2952807796 hasConceptScore W2952807796C147724859 @default.
- W2952807796 hasConceptScore W2952807796C184779094 @default.
- W2952807796 hasConceptScore W2952807796C185592680 @default.
- W2952807796 hasConceptScore W2952807796C18762648 @default.
- W2952807796 hasConceptScore W2952807796C202444582 @default.
- W2952807796 hasConceptScore W2952807796C2781442258 @default.
- W2952807796 hasConceptScore W2952807796C33923547 @default.
- W2952807796 hasConceptScore W2952807796C53104380 @default.
- W2952807796 hasConceptScore W2952807796C62520636 @default.
- W2952807796 hasConceptScore W2952807796C9652623 @default.
- W2952807796 hasConceptScore W2952807796C97355855 @default.
- W2952807796 hasLocation W29528077961 @default.
- W2952807796 hasOpenAccess W2952807796 @default.
- W2952807796 hasPrimaryLocation W29528077961 @default.
- W2952807796 hasRelatedWork W1531319245 @default.
- W2952807796 hasRelatedWork W1653046067 @default.
- W2952807796 hasRelatedWork W1971611519 @default.
- W2952807796 hasRelatedWork W1978405074 @default.
- W2952807796 hasRelatedWork W1979910267 @default.
- W2952807796 hasRelatedWork W1982140573 @default.
- W2952807796 hasRelatedWork W2011940105 @default.
- W2952807796 hasRelatedWork W2021478320 @default.
- W2952807796 hasRelatedWork W2025607662 @default.
- W2952807796 hasRelatedWork W2046935367 @default.
- W2952807796 hasRelatedWork W2074886541 @default.
- W2952807796 hasRelatedWork W2089562386 @default.
- W2952807796 hasRelatedWork W2090724877 @default.
- W2952807796 hasRelatedWork W2101629414 @default.
- W2952807796 hasRelatedWork W2153279395 @default.
- W2952807796 hasRelatedWork W2183482058 @default.
- W2952807796 hasRelatedWork W2194728733 @default.
- W2952807796 hasRelatedWork W2335096162 @default.
- W2952807796 hasRelatedWork W2950516466 @default.
- W2952807796 hasRelatedWork W2951029880 @default.
- W2952807796 isParatext "false" @default.
- W2952807796 isRetracted "false" @default.
- W2952807796 magId "2952807796" @default.
- W2952807796 workType "article" @default.