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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 C3H3 (Propargyl radical)

2009091E

B1B95/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -115.6373635     -115.9515848     0.3142214     0.0000000 115.9515848
cm-1   8921.5     8598.2     323.3      
eV -3146.653 1.106 -3145.547 -3155.203 1.066 -3154.137 8.550 0.040 8.590 0.000 3155.203
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).