|
|
85d48a336e
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
|
|
559c8d5eb7
|
Fix bug in nitrosomethane
|
2020-02-27 10:28:08 +01:00 |
|
|
|
a986d9ae72
|
Fix some files
|
2020-02-27 10:23:37 +01:00 |
|
|
|
75458eca9a
|
Fix some things in the dafafileBuilder.md documentation file
|
2020-02-27 10:03:17 +01:00 |
|
|
|
ad2238c664
|
Fix streptocyanine-C1
|
2020-02-26 16:23:59 +01:00 |
|
|
|
93a2cffc5a
|
Complete datafileBuilder.md docmentation file
|
2020-02-25 15:38:26 +01:00 |
|
|
|
f85e7d75c8
|
Delete ZPE and twoStateDataFile
|
2020-02-25 14:00:18 +01:00 |
|
|
|
59fe15b56f
|
Add documentation for datafileBuilder.md
|
2020-02-24 15:03:59 +01:00 |
|
|
|
8142ecc324
|
Delete code dependency
|
2020-02-24 11:07:19 +01:00 |
|
|
|
4033f559fc
|
Try support quest#2 format
|
2020-02-24 09:46:19 +01:00 |
|
|
|
b2834312f7
|
Try support quest#2 format
|
2020-02-23 18:29:05 +01:00 |
|
|
|
3fd21f139a
|
use rowgroup instead of group for excitation
|
2020-02-20 15:46:22 +01:00 |
|
|
|
0714161047
|
Improve statistics table
|
2020-02-20 14:57:04 +01:00 |
|
|
|
c5208d13b5
|
Better stat table
|
2020-02-20 13:48:49 +01:00 |
|
|
|
da0c2e2a5c
|
use \n as method/basis separator in header
|
2020-02-20 11:55:22 +01:00 |
|
|
|
e66c042d2a
|
Optional separator between method and basis in toString() method
|
2020-02-20 11:54:50 +01:00 |
|
|
|
433396a2b8
|
Better head handling
|
2020-02-20 11:45:04 +01:00 |
|
|
|
d91cbf81f1
|
Fix space missing
|
2020-02-20 11:05:56 +01:00 |
|
|
|
50c814b612
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
|
|
acce4d8b1d
|
Use ⌘ logo instead of CMD
|
2020-02-20 09:59:26 +01:00 |
|
|
|
aaee32b695
|
Use rowspan for molecule
|
2020-02-19 18:01:18 +01:00 |
|
|
|
c9bea63f51
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
|
|
65519a92b9
|
Add example from FCI-SI
|
2020-02-19 17:13:04 +01:00 |
|
|
|
c657307b2a
|
Add debug flag instead of DEBUG variable
|
2020-02-19 11:47:58 +01:00 |
|
|
|
cff3119df5
|
Fix bug in data.py
|
2020-02-17 15:18:08 +01:00 |
|
|
|
5fd4ad54c5
|
Use LaTeX standard for \prime
|
2020-02-17 13:25:15 +01:00 |
|
|
|
1c680f819c
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
|
|
64b78ec3bf
|
Add acetone exp missing file
|
2020-02-17 11:35:26 +01:00 |
|
|
|
8065db3929
|
Add missing data for new files
|
2020-02-17 11:34:21 +01:00 |
|
|
|
a9902def31
|
Add last table
|
2020-02-17 11:34:21 +01:00 |
|
|
|
051f014a3c
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
42d024d0e3
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
|
|
|
deb8a815ed
|
Bug fix
|
2020-02-17 11:34:20 +01:00 |
|
|
|
9f3ab20578
|
Add error message
|
2020-02-17 11:34:20 +01:00 |
|
|
|
e7847ae678
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
718ac47690
|
Add triazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
066eb34e1e
|
Add pyrimidine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3d736c5352
|
Add pyridine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
2d6f7603d0
|
Add pyridazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
c0f03027ff
|
Add tertrazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
76ed53514e
|
Add pyrazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
65eb9e5eda
|
Add benzene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
bb140e80c4
|
Add thiophene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
16b28c4abb
|
Add imidazole
|
2020-02-17 11:34:20 +01:00 |
|
|
|
596494dfa2
|
Add cyclopentadiene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
24a315c95d
|
Add pyrrole
|
2020-02-17 11:34:20 +01:00 |
|
|
|
1a7bbb4a0a
|
Add furan
|
2020-02-17 11:34:20 +01:00 |
|
|
|
c6752cc399
|
Add thiopropynal
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3e9b1f2409
|
Add thioacetone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3ace3f5b57
|
Add propynal
|
2020-02-17 11:34:20 +01:00 |
|
