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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 | -75.4207582 | -75.8321597 | 0.4114016 | 0.0000000 | 75.8321597 | ||||||
cm-1 | 643.1 | 884.7 | -241.6 | ||||||||
eV | -2052.303 | 0.080 | -2052.223 | -2063.498 | 0.110 | -2063.388 | 11.195 | -0.030 | 11.165 | 0.000 | 2063.498 |