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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 | -5085.6279599 | -5085.9475820 | 0.3196222 | 0.0000000 | 5085.9475820 | ||||||
cm-1 | 176.9 | 172.1 | 4.8 | ||||||||
eV | -138386.975 | 0.022 | -138386.953 | -138395.672 | 0.021 | -138395.651 | 8.697 | 0.001 | 8.698 | 0.000 | 138395.672 |