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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 | -5146.7141390 | -5147.1074570 | 0.3933180 | 0.0000000 | 5147.1074570 | ||||||
cm-1 | 212.3 | 179.2 | 33.1 | ||||||||
eV | -140049.214 | 0.026 | -140049.188 | -140059.917 | 0.022 | -140059.895 | 10.703 | 0.004 | 10.707 | 0.000 | 140059.917 |