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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 | -26.0476933 | -26.4826003 | 0.4349070 | 0.0000000 | 26.4826003 | ||||||
cm-1 | 4524.5 | 5552.2 | -1027.7 | ||||||||
eV | -708.794 | 0.561 | -708.233 | -720.628 | 0.688 | -719.940 | 11.834 | -0.127 | 11.707 | 0.000 | 720.628 |