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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 | -299.6650823 | -299.9575911 | 0.2925088 | 0.0000000 | 299.9575911 | ||||||
cm-1 | 400.2 | 356.6 | 43.6 | ||||||||
eV | -8154.302 | 0.050 | -8154.252 | -8162.261 | 0.044 | -8162.217 | 7.960 | 0.005 | 7.965 | 0.000 | 8162.261 |