FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2226293003> ?p ?o ?g. }

• W2226293003 abstract "Benchmark quality adiabatic electron affinities for a collection of atoms and small molecules were obtained with the Feller-Peterson-Dixon composite coupled cluster theory method. Prior applications of this method demonstrated its ability to accurately predict atomization energies/heats of formation for more than 170 molecules. In the current work, the 1-particle expansion involved very large correlation consistent basis sets, ranging up to aug-cc-pV9Z (aug-cc-pV10Z for H and H2), with the goal of minimizing the residual basis set truncation error that must otherwise be approximated with extrapolation formulas. The n-particle expansion begins with coupled cluster calculations through iterative single and double excitations plus a quasiperturbative treatment of “connected” triple excitations (CCSD(T)) pushed to the complete basis set limit followed by CCSDT, CCSDTQ, or CCSDTQ5 corrections. Due to the small size of the systems examined here, it was possible in many cases to extend the n-particle expansion to the full configuration interaction wave function limit. Additional, smaller corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, and non-adiabatic effects were also included. The overall root mean square (RMS) deviation was 0.005 eV (0.12 kcal/mol). This level of agreement was comparable to what was found with molecular heats of formation. A 95% confidence level corresponds to roughly twice the RMS value or 0.01 eV. While the atomic electron affinities are known experimentally to high accuracy, the molecular values are less certain. This contributes to the difficulty of gauging the accuracy of the theoretical results. A limited number of electron affinities were determined with the explicitly correlated CCSD(T)-F12b method. After extending the VnZ-F12 orbital basis sets with additional diffuse functions, the F12b method was found to accurately reproduce the best F/F− value obtained with standard methods, but it underestimated the CH3/CH3− value by 0.01 eV." @default.
• W2226293003 created "2016-06-24" @default.
• W2226293003 creator A5041794676 @default.
• W2226293003 date "2016-01-07" @default.
• W2226293003 modified "2023-10-17" @default.
• W2226293003 title "Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules" @default.
• W2226293003 cites W10507934 @default.
• W2226293003 cites W1490025920 @default.
• W2226293003 cites W1497510259 @default.
• W2226293003 cites W1547477895 @default.
• W2226293003 cites W1620315904 @default.
• W2226293003 cites W1637587490 @default.
• W2226293003 cites W1964368619 @default.
• W2226293003 cites W1965354561 @default.
• W2226293003 cites W1965377561 @default.
• W2226293003 cites W1968622188 @default.
• W2226293003 cites W1968703179 @default.
• W2226293003 cites W1970318764 @default.
• W2226293003 cites W1970425525 @default.
• W2226293003 cites W1970570815 @default.
• W2226293003 cites W1970826609 @default.
• W2226293003 cites W1971063822 @default.
• W2226293003 cites W1971479746 @default.
• W2226293003 cites W1972347699 @default.
• W2226293003 cites W1974121142 @default.
• W2226293003 cites W1974517912 @default.
• W2226293003 cites W1975702269 @default.
• W2226293003 cites W1976127374 @default.
• W2226293003 cites W1976215695 @default.
• W2226293003 cites W1976744673 @default.
• W2226293003 cites W1976828279 @default.
• W2226293003 cites W1976964602 @default.
• W2226293003 cites W1977012521 @default.
• W2226293003 cites W1978142322 @default.
• W2226293003 cites W1978256245 @default.
• W2226293003 cites W1978884873 @default.
• W2226293003 cites W1979612778 @default.
• W2226293003 cites W1979771656 @default.
• W2226293003 cites W1980151421 @default.
• W2226293003 cites W1981472401 @default.
• W2226293003 cites W1981492006 @default.
• W2226293003 cites W1982140573 @default.
• W2226293003 cites W1986403816 @default.
• W2226293003 cites W1986603891 @default.
• W2226293003 cites W1989114599 @default.
• W2226293003 cites W1989526636 @default.
• W2226293003 cites W1990277551 @default.
• W2226293003 cites W1990387621 @default.
• W2226293003 cites W1991021707 @default.
• W2226293003 cites W1991267646 @default.
• W2226293003 cites W1992429363 @default.
• W2226293003 cites W1992711434 @default.
• W2226293003 cites W1992911463 @default.
• W2226293003 cites W1993077801 @default.
• W2226293003 cites W1994040569 @default.
• W2226293003 cites W1994084283 @default.
• W2226293003 cites W1994121170 @default.
• W2226293003 cites W1994240164 @default.
• W2226293003 cites W1994917514 @default.
• W2226293003 cites W1997072717 @default.
• W2226293003 cites W1997401575 @default.
• W2226293003 cites W1997880146 @default.
• W2226293003 cites W1998434228 @default.
• W2226293003 cites W1998435586 @default.
• W2226293003 cites W1998667112 @default.
• W2226293003 cites W1998685524 @default.
• W2226293003 cites W1998725642 @default.
• W2226293003 cites W1998945164 @default.
• W2226293003 cites W1998970054 @default.
• W2226293003 cites W1999063628 @default.
• W2226293003 cites W1999292348 @default.
• W2226293003 cites W1999386585 @default.
• W2226293003 cites W1999409480 @default.
• W2226293003 cites W1999580515 @default.
• W2226293003 cites W2000133541 @default.
• W2226293003 cites W2000193505 @default.
• W2226293003 cites W2000444723 @default.
• W2226293003 cites W2000576171 @default.
• W2226293003 cites W2000721193 @default.
• W2226293003 cites W2000804581 @default.
• W2226293003 cites W2001088450 @default.
• W2226293003 cites W2001199058 @default.
• W2226293003 cites W2001382600 @default.
• W2226293003 cites W2001781331 @default.
• W2226293003 cites W2001873055 @default.
• W2226293003 cites W2002045593 @default.
• W2226293003 cites W2002782616 @default.
• W2226293003 cites W2003358242 @default.
• W2226293003 cites W2004333877 @default.
• W2226293003 cites W2004394575 @default.
• W2226293003 cites W2005480450 @default.
• W2226293003 cites W2006204334 @default.
• W2226293003 cites W2006264948 @default.
• W2226293003 cites W2007147695 @default.
• W2226293003 cites W2007589105 @default.
• W2226293003 cites W2007812156 @default.
• W2226293003 cites W2007975664 @default.
• W2226293003 cites W2010372770 @default.
• W2226293003 cites W2010399932 @default.
• W2226293003 cites W2010668468 @default.

• next