source: data/databases/orbitals.db

Candidate_v1.6.1
Last change on this file was 936a02, checked in by Frederik Heber <heber@…>, 13 years ago

Creating data dir for bondtables, databases, and molecules.

  • Moved .db files from src/Element to data/databases.
  • Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables as an initial bond table from geometry optimization of bielemental systems.
  • Added some abitrary molecules to data/molecules.
  • Added src/documentation/data.dox to explain purpose of the folder.
  • Property mode set to 100755
File size: 474 bytes
Line 
1# atomicnumber numberoforbitals
21 1
32 0
43 1
54 2
65 3
76 4
87 3
98 2
109 1
1110 0
1211 1
1312 2
1413 3
1514 4
1615 3
1716 2
1817 1
1918 0
2019 1
2120 4
2221 3
2322 4
2423 5
2524 6
2625 4
2726 3
2827 3
2928 2
3029 2
3130 2
3231 3
3332 4
3433 3
3534 2
3635 1
3736 0
3837 1
3938 2
4039 3
4140 4
4241 5
4342 6
4443 6
4544 8
4645 4
4746 4
4847 1
4948 2
5049 3
5150 4
5251 3
5352 2
5453 1
5554 0
5655 1
5756 2
5857 3
5958 4
6059 3
6160 4
6261 3
6362 3
6463 3
6564 3
6665 4
6766 3
6867 3
6968 3
7069 3
7170 3
7271 3
7372 4
7473 5
7574 6
7675 7
7776 8
7877 6
7978 6
8079 3
8180 2
8281 3
8382 4
8483 3
8584 4
8686 0
8788 2
8889 3
8990 4
9091 5
9192 6
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