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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 | -677.9561876 | -678.1638617 | 0.2076741 | 0.0000000 | 678.1638617 | ||||||
cm-1 | 696.7 | 598.2 | 98.5 | ||||||||
eV | -18448.126 | 0.086 | -18448.040 | -18453.777 | 0.074 | -18453.703 | 5.651 | 0.012 | 5.663 | 0.000 | 18453.777 |