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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 | -3033.1868130 | -3033.5924040 | 0.4055910 | 0.0000000 | 3033.5924040 | ||||||
cm-1 | 248.1 | 217.1 | 30.9 | ||||||||
eV | -82537.211 | 0.031 | -82537.180 | -82548.247 | 0.027 | -82548.220 | 11.037 | 0.004 | 11.041 | 0.000 | 82548.247 |