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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 | -130.0438215 | -130.4031991 | 0.3593777 | 0.0000000 | 130.4031991 | ||||||
cm-1 | 3029.5 | 3114.7 | -85.2 | ||||||||
eV | -3538.672 | 0.376 | -3538.297 | -3548.452 | 0.386 | -3548.065 | 9.779 | -0.011 | 9.769 | 0.000 | 3548.452 |