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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 | -5144.5439315 | -5144.9151325 | 0.3712010 | -5144.5389416 | 0.3761909 | ||||||
cm-1 | 193.2 | 162.1 | 31.1 | ||||||||
eV | -139990.160 | 0.024 | -139990.136 | -140000.261 | 0.020 | -140000.241 | 10.101 | 0.004 | 10.105 | -139990.024 | 10.237 |