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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 | -15.3855427 | -15.7992860 | 0.4137433 | 0.0000000 | 15.7992860 | ||||||
cm-1 | 1517.6 | 2688.0 | -1170.4 | ||||||||
eV | -418.662 | 0.188 | -418.474 | -429.920 | 0.333 | -429.587 | 11.259 | -0.145 | 11.113 | 0.000 | 429.920 |