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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 | -243.3359591 | -243.7052640 | 0.3693049 | 0.0000000 | 243.7052640 | ||||||
cm-1 | 2810.3 | 3797.9 | -987.6 | ||||||||
eV | -6621.508 | 0.348 | -6621.160 | -6631.557 | 0.471 | -6631.087 | 10.049 | -0.122 | 9.927 | 0.000 | 6631.557 |