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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 | -596.8300104 | -597.0589836 | 0.2289733 | 0.0000000 | 597.0589836 | ||||||
cm-1 | 72.5 | 213.4 | -140.9 | ||||||||
eV | -16240.571 | 0.009 | -16240.562 | -16246.801 | 0.026 | -16246.775 | 6.231 | -0.017 | 6.213 | 0.000 | 16246.801 |