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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 | -14.8293974 | -15.0166236 | 0.1872262 | 0.0000000 | 15.0166236 | ||||||
cm-1 | 205.7 | 150.9 | 54.8 | ||||||||
eV | -403.528 | 0.025 | -403.503 | -408.623 | 0.019 | -408.604 | 5.095 | 0.007 | 5.101 | 0.000 | 408.623 |