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 | -623.2089857 | -623.4028325 | 0.1938468 | 0.0000000 | 623.4028325 | ||||||
cm-1 | 268.3 | 341.7 | -73.4 | ||||||||
eV | -16958.379 | 0.033 | -16958.346 | -16963.654 | 0.042 | -16963.611 | 5.275 | -0.009 | 5.266 | 0.000 | 16963.654 |