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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 | -388.8337865 | -389.1102271 | 0.2764405 | 0.0000000 | 389.1102271 | ||||||
cm-1 | 470.4 | 384.9 | 85.6 | ||||||||
eV | -10580.705 | 0.058 | -10580.647 | -10588.228 | 0.048 | -10588.180 | 7.522 | 0.011 | 7.533 | 0.000 | 10588.228 |