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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 | -243.3163514 | -243.6903429 | 0.3739914 | 0.0000000 | 243.6903429 | ||||||
cm-1 | 2918.3 | 3942.2 | -1023.9 | ||||||||
eV | -6620.975 | 0.362 | -6620.613 | -6631.151 | 0.489 | -6630.663 | 10.177 | -0.127 | 10.050 | 0.000 | 6631.151 |