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ncpchem:molecules_re_2010_01a
Table of Contents
Working title: re_2010_01a
B3LYP equilibrium structure
- re_2010_01a.xyz
18 C 2.369654 0.403425 -0.473504 C 1.143300 -0.009618 0.330878 C 1.158890 -1.473221 0.777415 S -0.538874 -1.903622 1.324352 O -0.021689 0.154760 -0.468682 H 1.048094 0.633521 1.227477 H 3.283260 0.286468 0.131780 H 2.289277 1.457735 -0.778881 H 2.464198 -0.214710 -1.380425 Re -1.801795 -0.550103 -0.218897 O -3.123399 -0.906109 0.793203 O -2.118378 -1.206865 -1.747871 C -2.306149 1.515439 -0.282060 H -3.388352 1.628880 -0.439546 H -2.030184 1.938556 0.698503 H -1.726452 2.010694 -1.071502 H 1.460309 -2.134080 -0.051293 H 1.838291 -1.631149 1.629053
B3LYP simulated IR spectrum
ncpchem/molecules_re_2010_01a.txt · Last modified: 2024/04/25 14:41 by 111.225.148.16
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