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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 | -540.7600128 | -541.1014838 | 0.3414709 | 0.0000000 | 541.1014838 | ||||||
cm-1 | 1160.7 | 964.8 | 195.8 | ||||||||
eV | -14714.828 | 0.144 | -14714.684 | -14724.120 | 0.120 | -14724.001 | 9.292 | 0.024 | 9.316 | 0.000 | 14724.120 |