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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 | -14.7494603 | -15.0354965 | 0.2860363 | 0.0000000 | 15.0354965 | ||||||
cm-1 | 1029.6 | 1052.0 | -22.3 | ||||||||
eV | -401.353 | 0.128 | -401.226 | -409.137 | 0.130 | -409.006 | 7.783 | -0.003 | 7.781 | 0.000 | 409.137 |