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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 | -75.3162671 | -75.7211366 | 0.4048695 | 0.0000000 | 75.7211366 | ||||||
cm-1 | 663.8 | 905.2 | -241.4 | ||||||||
eV | -2049.460 | 0.082 | -2049.378 | -2060.477 | 0.112 | -2060.365 | 11.017 | -0.030 | 10.987 | 0.000 | 2060.477 |