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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 | -130.1788655 | -130.4851791 | 0.3063136 | 0.0000000 | 130.4851791 | ||||||
cm-1 | 8200.7 | 8146.3 | 54.3 | ||||||||
eV | -3542.347 | 1.017 | -3541.330 | -3550.682 | 1.010 | -3549.672 | 8.335 | 0.007 | 8.342 | 0.000 | 3550.682 |