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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 | -261.1673452 | -261.5280382 | 0.3606930 | 0.0000000 | 261.5280382 | ||||||
cm-1 | 64.6 | 239.4 | -174.8 | ||||||||
eV | -7106.725 | 0.008 | -7106.717 | -7116.540 | 0.030 | -7116.510 | 9.815 | -0.022 | 9.793 | 0.000 | 7116.540 |