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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -299.7309738 | -300.0282422 | 0.2972684 | 0.0000000 | 300.0282422 | ||||||
cm-1 | 392.8 | 333.6 | 59.2 | ||||||||
eV | -8156.095 | 0.049 | -8156.046 | -8164.184 | 0.041 | -8164.142 | 8.089 | 0.007 | 8.096 | 0.000 | 8164.184 |