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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 | -75.3940594 | -75.7850202 | 0.3909607 | 0.0000000 | 75.7850202 | ||||||
cm-1 | 660.1 | 915.6 | -255.5 | ||||||||
eV | -2051.577 | 0.082 | -2051.495 | -2062.215 | 0.114 | -2062.102 | 10.639 | -0.032 | 10.607 | 0.000 | 2062.215 |