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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 | -170.3752300 | -170.7655390 | 0.3903090 | 0.0000000 | 170.7655390 | ||||||
cm-1 | 10360.8 | 10699.8 | -339.0 | ||||||||
eV | -4636.146 | 1.285 | -4634.861 | -4646.767 | 1.327 | -4645.440 | 10.621 | -0.042 | 10.579 | 0.000 | 4646.767 |