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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 | -27.7031283 | -28.1120767 | 0.4089484 | 0.0000000 | 28.1120767 | ||||||
cm-1 | 10900.2 | 10495.8 | 404.3 | ||||||||
eV | -753.840 | 1.351 | -752.489 | -764.969 | 1.301 | -763.667 | 11.128 | 0.050 | 11.178 | 0.000 | 764.969 |