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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 | -115.0106452 | -115.3130864 | 0.3024411 | 0.0000000 | 115.3130864 | ||||||
cm-1 | 9144.3 | 8783.8 | 360.4 | ||||||||
eV | -3129.599 | 1.134 | -3128.465 | -3137.829 | 1.089 | -3136.740 | 8.230 | 0.045 | 8.275 | 0.000 | 3137.829 |