Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=78988 datafilename=dft-pbe-181280.cosmo.xyz-586908-2024-2-1-17:39:22 380 cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q Bq -0.34720853284270697 -0.69440812997374468 2.1315162257952047 -2.25589240475182300E-004 Bq 0.28198066564572799 -0.67996567907412764 1.9058811703615151 -2.09403543543506317E-003 Bq -0.33276608194308993 -6.52189314853094670E-002 1.9058811703615151 6.82521241559634010E-004 Bq -0.11552041099778611 -0.46272000812882380 2.0327946718023577 -8.34210097292376355E-004 Bq 0.28198066564572799 0.47035924116298578 0.75555625012440153 8.62754967246455971E-004 Bq 0.54465166131511178 -0.44208410509771173 1.6329739933826033 -2.27357146060205503E-003 Bq -9.48845079666740671E-002 0.19745206418407404 1.6329739933826033 7.05927292476263551E-004 Bq 0.38091021296612687 3.37106158350891846E-002 1.4692325450336183 -1.30026591938557862E-003 Bq -0.77890642147511624 -0.69440812997374468 2.1315162257952047 5.33294900788046171E-004 Bq 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-1.3577941404510747 2.0327946718023577 -7.19394489462149241E-004 Bq 0.28198066564572821 -2.2908733897428846 0.75555625012440153 1.56760688571301750E-003 Bq -9.48845079666740671E-002 -2.0179662127639730 1.6329739933826033 4.18566411178676641E-005 Bq 0.54465166131511178 -2.0179662127639730 0.99343782410081749 1.91344600194354506E-005 Bq 0.54465166131511178 -1.3784300434821870 1.6329739933826033 -1.72830567010744530E-003 Bq 0.38091021296612687 -1.8542247644149878 1.4692325450336183 -6.21515826286776117E-005 Bq -0.77890642147511624 -0.69440812997374468 -1.0809865159780450 -1.14645969054245770E-003 Bq -0.79334887237473328 -6.52189314853097030E-002 -0.85535146054435518 2.34809004846345303E-003 Bq -1.4080956199635515 -0.67996567907412764 -0.85535146054435518 9.94624605258707245E-005 Bq -1.0105945433200372 -0.46272000812882380 -0.98226496198519797 -4.72703684257254743E-004 Bq -0.77890642147511624 -1.1261060186061540 -1.0809865159780450 -1.83396880903549035E-003 Bq -1.4080956199635515 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