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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 | -138.5645793 | -138.8867162 | 0.3221369 | 0.0000000 | 138.8867162 | ||||||
cm-1 | 5782.0 | 5303.5 | 478.4 | ||||||||
eV | -3770.534 | 0.717 | -3769.817 | -3779.300 | 0.658 | -3778.642 | 8.766 | 0.059 | 8.825 | 0.000 | 3779.300 |