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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 | -108.6901128 | -109.2580253 | 0.5679124 | 0.0000000 | 109.2580253 | ||||||
cm-1 | 1081.9 | 1192.9 | -111.0 | ||||||||
eV | -2957.608 | 0.134 | -2957.474 | -2973.062 | 0.148 | -2972.914 | 15.454 | -0.014 | 15.440 | 0.000 | 2973.062 |