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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 | -796.9177533 | -797.2430599 | 0.3253066 | 0.0000000 | 797.2430599 | ||||||
cm-1 | 3886.7 | 3798.9 | 87.8 | ||||||||
eV | -21685.235 | 0.482 | -21684.753 | -21694.087 | 0.471 | -21693.616 | 8.852 | 0.011 | 8.863 | 0.000 | 21694.087 |