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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 | -129.7416237 | -130.1044150 | 0.3627913 | 0.0000000 | 130.1044150 | ||||||
cm-1 | 3461.9 | 2990.0 | 471.9 | ||||||||
eV | -3530.449 | 0.429 | -3530.020 | -3540.321 | 0.371 | -3539.950 | 9.872 | 0.059 | 9.931 | 0.000 | 3540.321 |