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Details
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Type: 13C
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|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 ocmainz inhouse-2 | Prediction 2 hose_lotusv7 |
1
|
S |
122.53 |
| 122.8 | 122.5 | 122.65 |
2
|
D |
131.44 |
| 131.7 | 131.5 | 131.6 |
3
|
D |
113.77 |
| 113.7 | 113.5 | 113.6 |
4
|
S |
163.36 |
| 162.5 | 163.3 | 163.46 |
5
|
D |
113.77 |
| 113.7 | 113.5 | 113.6 |
6
|
D |
131.44 |
| 131.7 | 131.5 | 131.6 |
7
|
S |
166.31 |
| 166.7 | 166.8 | 166.5 |
8
|
Q |
55.56 |
| 55.4 | 55.4 | 56.57 |
9
|
Q |
51.60 |
| 51.6 | 51.8 | 51.9 |
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 ocmainz inhouse-2 | Prediction 2 acd_lotusv7 |
1
|
S |
122.65 |
| 122.8 | 122.5 | 122.53 |
2
|
D |
131.60 |
| 131.7 | 131.5 | 131.44 |
3
|
D |
113.60 |
| 113.7 | 113.5 | 113.77 |
4
|
S |
163.46 |
| 162.5 | 163.3 | 163.36 |
5
|
D |
113.60 |
| 113.7 | 113.5 | 113.77 |
6
|
D |
131.60 |
| 131.7 | 131.5 | 131.44 |
7
|
S |
166.50 |
| 166.7 | 166.8 | 166.31 |
8
|
Q |
56.57 |
| 55.4 | 55.4 | 55.56 |
9
|
Q |
51.90 |
| 51.6 | 51.8 | 51.6 |
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