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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 | -243.2510481 | -243.5953007 | 0.3442525 | 0.0000000 | 243.5953007 | ||||||
cm-1 | 2780.4 | 3808.7 | -1028.3 | ||||||||
eV | -6619.198 | 0.345 | -6618.853 | -6628.565 | 0.472 | -6628.093 | 9.368 | -0.127 | 9.240 | 0.000 | 6628.565 |