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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 | -15.3715197 | -15.7673670 | 0.3958473 | -15.3537933 | 0.4135737 | ||||||
cm-1 | 1694.8 | 2665.6 | -970.8 | ||||||||
eV | -418.280 | 0.210 | -418.070 | -429.052 | 0.330 | -428.721 | 10.772 | -0.120 | 10.651 | -417.798 | 11.254 |