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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 | -4802.9883388 | -4803.3217129 | 0.3333741 | 0.0000000 | 4803.3217129 | ||||||
cm-1 | 224.2 | 197.7 | 26.5 | ||||||||
eV | -130695.959 | 0.028 | -130695.932 | -130705.031 | 0.025 | -130705.006 | 9.072 | 0.003 | 9.075 | 0.000 | 130705.031 |