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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 | -261.7402573 | -262.0938568 | 0.3535995 | 0.0000000 | 262.0938568 | ||||||
cm-1 | 81.7 | 281.2 | -199.5 | ||||||||
eV | -7122.315 | 0.010 | -7122.304 | -7131.937 | 0.035 | -7131.902 | 9.622 | -0.025 | 9.597 | 0.000 | 7131.937 |