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kilian
2026-08-27 15:21:15 +02:00
parent 8c340850c4
commit bded95d692
2 changed files with 62 additions and 58 deletions
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Butadien/p_{0,4}/orca.nmrspec
+2 -2
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@@ -10,8 +10,8 @@ NMREquiv
2 {1 6} end
3 {2 5} end
4 {3 4} end
5 {8 17} end
6 {9 16} end
5 {8 16} end
6 {9 17} end
7 {10 15} end
8 {11 14} end
9 {12 13} end
Butadien/p_{0,4}/output
+60 -56
View File
@@ -36,70 +36,74 @@ Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... done.
NMR Peaks for atom type 1, ref value 31.1100 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
8 5.20 8.00
8 5.17 10.00
8 5.11 10.00
8 5.07 6.00
8 5.14 8.00
8 5.04 4.00
8 5.23 12.00
8 5.20 12.00
8 5.13 12.00
8 5.10 12.00
8 5.17 8.00
8 5.07 4.00
9 5.35 4.00
9 5.29 2.00
9 5.13 12.00
9 5.33 4.00
9 5.30 2.00
9 5.32 4.00
9 5.27 2.00
10 6.70 4.00
10 6.67 6.00
10 6.65 10.00
10 6.62 18.00
10 6.64 4.00
10 6.58 12.00
10 6.56 24.00
10 6.54 18.00
10 6.50 22.00
10 6.52 6.00
10 6.47 22.00
10 6.59 4.00
10 6.48 8.00
10 6.45 24.00
10 6.43 8.00
10 6.40 18.00
10 6.41 8.00
10 6.36 22.00
10 6.33 10.00
10 6.38 12.00
10 6.30 4.00
11 6.28 20.00
11 6.24 14.00
11 6.15 6.00
11 6.26 2.00
11 6.22 4.00
11 6.13 6.00
11 6.10 2.00
12 6.17 4.00
13 6.11 2.00
14 6.07 2.00
15 6.79 2.00
15 6.72 6.00
15 6.19 2.00
16 5.36 2.00
16 5.25 4.00
16 5.22 8.00
16 5.31 2.00
16 5.09 2.00
17 5.19 4.00
17 5.06 4.00
10 7.00 8.00
10 6.97 6.00
10 6.95 10.00
10 6.92 18.00
10 6.93 4.00
10 6.88 12.00
10 6.85 22.00
10 6.83 24.00
10 6.80 18.00
10 6.82 4.00
10 6.76 22.00
10 6.90 4.00
10 6.73 26.00
10 6.78 12.00
10 6.70 16.00
10 6.65 16.00
10 6.71 2.00
10 6.68 10.00
10 6.63 4.00
10 6.59 8.00
11 6.27 2.00
11 6.23 10.00
11 6.19 6.00
11 6.15 12.00
11 6.12 12.00
11 6.08 6.00
11 6.04 10.00
11 6.00 2.00
12 6.49 4.00
12 6.45 4.00
12 6.42 4.00
12 6.38 2.00
13 6.53 2.00
13 6.34 2.00
14 6.30 2.00
14 5.96 2.00
15 7.09 2.00
15 7.02 2.00
15 6.61 2.00
15 6.57 2.00
16 5.24 2.00
16 5.21 2.00
16 5.15 10.00
16 5.06 2.00
17 5.34 4.00
17 5.26 4.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 122.10 4.00
1 144.40 4.00
2 140.76 4.00
3 139.87 4.00
0 122.44 4.00
1 141.56 4.00
2 138.88 4.00
3 135.25 4.00
-----------------------------------------------------
Total time ... 0.012 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min)
Total time ... 0.015 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.004 sec (= 0.000 min)
------------------------------------------------------------------------------