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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 | -243.3379507 | -243.7172542 | 0.3793035 | 0.0000000 | 243.7172542 | ||||||
cm-1 | 2883.1 | 3924.0 | -1040.9 | ||||||||
eV | -6621.562 | 0.357 | -6621.205 | -6631.884 | 0.487 | -6631.397 | 10.321 | -0.129 | 10.192 | 0.000 | 6631.884 |