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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 | -288.0306331 | -288.3172572 | 0.2866241 | 0.0000000 | 288.3172572 | ||||||
cm-1 | 1033.3 | 966.8 | 66.5 | ||||||||
eV | -7837.712 | 0.128 | -7837.584 | -7845.512 | 0.120 | -7845.392 | 7.799 | 0.008 | 7.808 | 0.000 | 7845.512 |