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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 | -113.8220671 | -114.2046212 | 0.3825542 | 0.0000000 | 114.2046212 | ||||||
cm-1 | 5222.3 | 5639.3 | -417.0 | ||||||||
eV | -3097.256 | 0.647 | -3096.608 | -3107.666 | 0.699 | -3106.967 | 10.410 | -0.052 | 10.358 | 0.000 | 3107.666 |