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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 | -149.6547215 | -150.0689331 | 0.4142117 | 0.0000000 | 150.0689331 | ||||||
cm-1 | 2439.9 | 2764.9 | -325.0 | ||||||||
eV | -4072.312 | 0.303 | -4072.010 | -4083.583 | 0.343 | -4083.241 | 11.271 | -0.040 | 11.231 | 0.000 | 4083.583 |