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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 | -75.3495299 | -75.7548223 | 0.4052924 | 0.0000000 | 75.7548223 | ||||||
cm-1 | 660.0 | 900.0 | -240.0 | ||||||||
eV | -2050.365 | 0.082 | -2050.283 | -2061.394 | 0.112 | -2061.282 | 11.029 | -0.030 | 10.999 | 0.000 | 2061.394 |