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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 | -19.2050405 | -19.7756876 | 0.5706471 | 0.0000000 | 19.7756876 | ||||||
cm-1 | 1024.2 | 1085.6 | -61.3 | ||||||||
eV | -522.596 | 0.127 | -522.469 | -538.124 | 0.135 | -537.989 | 15.528 | -0.008 | 15.520 | 0.000 | 538.124 |