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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 | -75.3294896 | -75.7358403 | 0.4063508 | 0.0000000 | 75.7358403 | ||||||
cm-1 | 652.9 | 891.5 | -238.6 | ||||||||
eV | -2049.820 | 0.081 | -2049.739 | -2060.877 | 0.111 | -2060.766 | 11.057 | -0.030 | 11.028 | 0.000 | 2060.877 |