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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 | -2862.9244575 | -2863.1892002 | 0.2647426 | 0.0000000 | 2863.1892002 | ||||||
cm-1 | 252.0 | 197.8 | 54.2 | ||||||||
eV | -77904.136 | 0.031 | -77904.105 | -77911.340 | 0.025 | -77911.316 | 7.204 | 0.007 | 7.211 | 0.000 | 77911.340 |