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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 | -183.0776070 | -183.5402497 | 0.4626427 | 0.0000000 | 183.5402497 | ||||||
cm-1 | 1706.5 | 2094.7 | -388.2 | ||||||||
eV | -4981.795 | 0.212 | -4981.583 | -4994.384 | 0.260 | -4994.124 | 12.589 | -0.048 | 12.541 | 0.000 | 4994.384 |