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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 | -7.7174171 | -7.9953215 | 0.2779044 | 0.0000000 | 7.9953215 | ||||||
cm-1 | 203.7 | 665.2 | -461.6 | ||||||||
eV | -210.002 | 0.025 | -209.976 | -217.564 | 0.082 | -217.481 | 7.562 | -0.057 | 7.505 | 0.000 | 217.564 |