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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 | -183.7015237 | -184.2041389 | 0.5026152 | -183.6915305 | 0.5126084 | ||||||
cm-1 | 2539.9 | 2209.1 | 330.9 | ||||||||
eV | -4998.773 | 0.315 | -4998.458 | -5012.450 | 0.274 | -5012.176 | 13.677 | 0.041 | 13.718 | -4998.501 | 13.949 |