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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 | -242.8144380 | -243.0631767 | 0.2487387 | 0.0000000 | 243.0631767 | ||||||
cm-1 | 2429.8 | 2092.0 | 337.8 | ||||||||
eV | -6607.317 | 0.301 | -6607.016 | -6614.085 | 0.259 | -6613.826 | 6.769 | 0.042 | 6.810 | 0.000 | 6614.085 |