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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 | -75.4732644 | -75.8590217 | 0.3857573 | 0.0000000 | 75.8590217 | ||||||
cm-1 | 697.7 | 954.0 | -256.3 | ||||||||
eV | -2053.732 | 0.087 | -2053.645 | -2064.229 | 0.118 | -2064.111 | 10.497 | -0.032 | 10.465 | 0.000 | 2064.229 |