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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 H2 (Hydrogen diatomic)

2009091E

CCSD=FULL/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 -0.6012481     -1.1648994     0.5636513     0.0000000 1.1648994
cm-1   1194.3     2174.6     -980.3      
eV -16.361 0.148 -16.213 -31.699 0.270 -31.429 15.338 -0.122 15.216 0.000 31.699
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).