Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/data/QSAR/atomic_electron_affinities.data @ 0:bac3c274238f
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
| author | marcel |
|---|---|
| date | Tue, 07 Jun 2011 16:43:30 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/QSAR/atomic_electron_affinities.data Tue Jun 07 16:43:30 2011 -0400 @@ -0,0 +1,88 @@ +# atomic electron affinities, taken from CRC Handbook of Chemistry and Physics, 79th edition, 1998; non-excistant values like unstable ions have 0.0 +0.754593 +0.0 +0.6180 +0.0 +0.277 +1.2629 +0.0 +1.4611103 +3.401190 +0.0 +0.547926 +0.0 +0.441 +1.385 +0.7465 +2.077104 +3.61269 +0.0 +0.50147 +0.02455 +0.188 +0.079 +0.525 +0.666 +0.0 +0.151 +0.662 +1.156 +1.235 +0.0 +0.3 +1.233 +0.81 +2.020670 +3.363590 +0.0 +0.48592 +0.048 +0.307 +0.426 +0.893 +0.748 +0.55 +1.05 +1.137 +0.562 +1.302 +0.0 +0.3 +1.112 +1.046 +1.9708 +3.059038 +0.0 +0.471626 +0.15 +0.5 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 +0.322 +0.815 +0.15 +1.1 +1.5638 +2.128 +2.30863 +0.0 +0.2 +0.364 +0.946 +1.9 +2.8 +0.0 +0.46