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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for H2S- (Hydrogen sulfide anion)

2009091E

wB97X-D/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -10.9337953     -11.3172177     0.3834224     0.0000000 11.3172177
cm-1   3043.7     3192.2     -148.5      
eV -297.524 0.377 -297.146 -307.957 0.396 -307.561 10.433 -0.018 10.415 0.000 307.957
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).