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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 | -5139.1999741 | -5139.5873488 | 0.3873747 | 0.0000000 | 5139.5873488 | ||||||
cm-1 | 131.8 | 123.5 | 8.3 | ||||||||
eV | -139844.743 | 0.016 | -139844.727 | -139855.284 | 0.015 | -139855.269 | 10.541 | 0.001 | 10.542 | 0.000 | 139855.284 |