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• W2015564863 abstract "With the help of various theoretical methods, ionization potentials (IPs) have been computed for a panel of small molecules containing atoms of group 14, 15, or 16 and representing different singly, doubly, or triply bonded systems with or without an interacting heteroatom lone pair. Comparison of experimental IP values to theoretical results indicates that (i) the standard outer valence green function (OVGF), density functional theory (DFT), and DeltaSCF methods lead to rather accurate values, (ii) the CASPT2 method systematically underestimates IPs, (iii) the method of deducing IPs from a shift of some standard DFT eigenvalue spectrum is a straightforward approach leading to rather accurate IPs, (iv) the eigenvalue spectrum obtained with the so-called statistical average of different orbital model potential (SAOP) exchange-correlation model potential is an efficient approach leading directly to quite accurate IPs, and (v) a good prediction of the IP spectrum can be obtained from the shifted excitation spectra of the system calculated by the time-dependent DFT (TD-DFT) method. It is also shown that the TD-DFT calculations of the ionized species bring a significant improvement over the calculations of the neutral molecules, indicating that a great part of the electronic relaxation is already taken into account (in a similar way for all ionizations). Finally, in the case of TD-DFT calculations of neutral molecules, the statistical average of different orbital model potential (SAOP) functional does not lead to significantly better results than the B3LYP functional." @default.
• W2015564863 created "2016-06-24" @default.
• W2015564863 creator A5028535289 @default.
• W2015564863 creator A5043056271 @default.
• W2015564863 creator A5066500999 @default.
• W2015564863 creator A5076383504 @default.
• W2015564863 date "2005-08-27" @default.
• W2015564863 modified "2023-10-18" @default.
• W2015564863 title "Calculation of Ionization Potentials of Small Molecules: A Comparative Study of Different Methods" @default.
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• W2015564863 cites W1538924167 @default.
• W2015564863 cites W1972392650 @default.
• W2015564863 cites W1977462511 @default.
• W2015564863 cites W1977970729 @default.
• W2015564863 cites W1978839589 @default.
• W2015564863 cites W1980419666 @default.
• W2015564863 cites W1983852130 @default.
• W2015564863 cites W1986892587 @default.
• W2015564863 cites W1987155066 @default.
• W2015564863 cites W1988339839 @default.
• W2015564863 cites W1988942015 @default.
• W2015564863 cites W1992676052 @default.
• W2015564863 cites W1993031410 @default.
• W2015564863 cites W1993506739 @default.
• W2015564863 cites W1995070318 @default.
• W2015564863 cites W1998357289 @default.
• W2015564863 cites W1998732907 @default.
• W2015564863 cites W2007580576 @default.
• W2015564863 cites W2008149011 @default.
• W2015564863 cites W2011668696 @default.
• W2015564863 cites W2012279747 @default.
• W2015564863 cites W2013886423 @default.
• W2015564863 cites W2015768314 @default.
• W2015564863 cites W2018515876 @default.
• W2015564863 cites W2018851572 @default.
• W2015564863 cites W2022707427 @default.
• W2015564863 cites W2022895996 @default.
• W2015564863 cites W2023271753 @default.
• W2015564863 cites W2029772999 @default.
• W2015564863 cites W2034025491 @default.
• W2015564863 cites W2034489694 @default.
• W2015564863 cites W2035337015 @default.
• W2015564863 cites W2035589699 @default.
• W2015564863 cites W2039824802 @default.
• W2015564863 cites W2041102233 @default.
• W2015564863 cites W2042616309 @default.
• W2015564863 cites W2047315102 @default.
• W2015564863 cites W2047946731 @default.
• W2015564863 cites W2048159215 @default.
• W2015564863 cites W2048890396 @default.
• W2015564863 cites W2050827839 @default.
• W2015564863 cites W2051091046 @default.
• W2015564863 cites W2054934425 @default.
• W2015564863 cites W2055208155 @default.
• W2015564863 cites W2061013568 @default.
• W2015564863 cites W2063663126 @default.
• W2015564863 cites W2068228867 @default.
• W2015564863 cites W2069197437 @default.
• W2015564863 cites W2070235865 @default.
• W2015564863 cites W2073488160 @default.
• W2015564863 cites W2073790366 @default.
• W2015564863 cites W2080204847 @default.
• W2015564863 cites W2080631067 @default.
• W2015564863 cites W2081585157 @default.
• W2015564863 cites W2081659132 @default.
• W2015564863 cites W2086458318 @default.
• W2015564863 cites W2086957099 @default.
• W2015564863 cites W2092059872 @default.
• W2015564863 cites W2094215168 @default.
• W2015564863 cites W2113387506 @default.
• W2015564863 cites W2116671798 @default.
• W2015564863 cites W2120917163 @default.
• W2015564863 cites W2135848727 @default.
• W2015564863 cites W2143553746 @default.
• W2015564863 cites W2143981217 @default.
• W2015564863 cites W2160765180 @default.
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• W2015564863 cites W2329717581 @default.
• W2015564863 cites W2950682089 @default.
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• W2015564863 cites W2951779224 @default.
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• W2015564863 doi "https://doi.org/10.1021/jp050254c" @default.
• W2015564863 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16834226" @default.
• W2015564863 hasPublicationYear "2005" @default.
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