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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 | -92.1203959 | -92.6567341 | 0.5363382 | 0.0000000 | 92.6567341 | ||||||
cm-1 | 1007.7 | 1031.2 | -23.5 | ||||||||
eV | -2506.723 | 0.125 | -2506.599 | -2521.318 | 0.128 | -2521.190 | 14.595 | -0.003 | 14.592 | 0.000 | 2521.318 |