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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 | -93.0486053 | -93.3553672 | 0.3067618 | 0.0000000 | 93.3553672 | ||||||
cm-1 | 7255.3 | 8169.7 | -914.4 | ||||||||
eV | -2531.981 | 0.900 | -2531.082 | -2540.329 | 1.013 | -2539.316 | 8.347 | -0.113 | 8.234 | 0.000 | 2540.329 |