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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 | -153.2000753 | -153.5834190 | 0.3833437 | 0.0000000 | 153.5834190 | ||||||
cm-1 | 12252.8 | 12847.4 | -594.7 | ||||||||
eV | -4168.786 | 1.519 | -4167.267 | -4179.217 | 1.593 | -4177.624 | 10.431 | -0.074 | 10.358 | 0.000 | 4179.217 |