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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 | -4802.9410454 | -4803.2749704 | 0.3339250 | 0.0000000 | 4803.2749704 | ||||||
cm-1 | 211.0 | 185.5 | 25.4 | ||||||||
eV | -130694.672 | 0.026 | -130694.646 | -130703.759 | 0.023 | -130703.736 | 9.087 | 0.003 | 9.090 | 0.000 | 130703.759 |