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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 | -958.6554892 | -958.9777265 | 0.3222372 | 0.0000000 | 958.9777265 | ||||||
cm-1 | 3602.0 | 3246.3 | 355.7 | ||||||||
eV | -26086.343 | 0.447 | -26085.896 | -26095.111 | 0.402 | -26094.709 | 8.769 | 0.044 | 8.813 | 0.000 | 26095.111 |