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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 | -1417.6940781 | -1417.9844392 | 0.2903611 | 0.0000000 | 1417.9844392 | ||||||
cm-1 | 1836.6 | 1507.1 | 329.5 | ||||||||
eV | -38577.418 | 0.228 | -38577.190 | -38585.319 | 0.187 | -38585.132 | 7.901 | 0.041 | 7.942 | 0.000 | 38585.319 |