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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 | -74.5653365 | -74.9006138 | 0.3352773 | 0.0000000 | 74.9006138 | ||||||
cm-1 | 546.0 | 909.5 | -363.5 | ||||||||
eV | -2029.026 | 0.068 | -2028.958 | -2038.149 | 0.113 | -2038.037 | 9.123 | -0.045 | 9.078 | 0.000 | 2038.149 |