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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 | -39.8693947 | -40.3325525 | 0.4631578 | -39.8118374 | 0.5207151 | ||||||
cm-1 | 8040.8 | 9593.6 | -1552.8 | ||||||||
eV | -1084.901 | 0.997 | -1083.904 | -1097.505 | 1.189 | -1096.315 | 12.603 | -0.193 | 12.411 | -1083.335 | 14.169 |