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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 | -110.1100578 | -110.3317527 | 0.2216949 | 0.0000000 | 110.3317527 | ||||||
cm-1 | 10561.7 | 10755.5 | -193.9 | ||||||||
eV | -2996.247 | 1.309 | -2994.938 | -3002.280 | 1.334 | -3000.946 | 6.033 | -0.024 | 6.009 | 0.000 | 3002.280 |