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more..
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13
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(a) Ma, B.; Lii, J.-H.; Schaefer, H.F., III; Allinger, N.L. J. Phys. Chem. 1996, 100, 8763.
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(b) Ma, B.; Lii, J.-H.; Chen, K.; Allinger, N.L. J. Am. Chem. Soc. 1997, 119, 2570.
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16
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0011741469
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-
note
-
This unpublished procedure by the author has been implemented in MM4. Although the procedure optimizes both bonded and nonbonded distances, it puts more weight on bonded than on nonbonded distances to reflect the strength of the interactions. The weights used in the procedure are 1500, 10, and 1 for bonded, 1 and 3 for nonbonded, and 1 and 4 (or higher) for nonbonded distances.
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17
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2042478652
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Lii, J.-H.; Ma, B.; Allinger, N.L. J. Comput. Chem. 1999, 20, 1593.
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Ma, B.2
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18
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0011776110
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-
note
-
Torsfind, written by the author, is a least-squares fitting program for MM3/MM4 torsional parameter refinement. The program requires an internally generated MM3/MM4 energy profile as well as an experimental energy profile as input. Note that the program works only with MM3 (96 version and later) and MM4.
-
-
-
-
19
-
-
0011742767
-
-
note
-
The specific theory and basis set, Becke3LYP/6-31G**, chosen in the frequency calculations, is due to the fact that the most available scaling factors published by Pulay were done with this level of theory.
-
-
-
-
20
-
-
0011713633
-
-
note
-
Fscale, written by the author, is an ab initio force constant scaling procedure using the algorithm suggested by Pulay. Currently, the Fscale program uses the force constant matrix and Cartesian coordinates generated by the Gaussian program (stored in a Gaussian checkpoint, *.fchk, file in ASCII format) and the internal coordinates (with the scaling factors provided by the user) as inputs. The program scales and diagonalizes the force constant matrix and then calculates the frequencies.
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21
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15944395860
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(a) Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J.E. J. Am. Chem. Soc. 1979, 101, 2550.
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(b) Pulay, P.; Fogarasi, G.; Pongor, G.; Boggs, J.E.; Vargha, A. J. Am. Chem. Soc. 1983, 105, 7037.
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24
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0000695985
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26
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0011712706
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(a) Bellet, J.; Deldalle, A.; Samson, C.; Steenbeckeliers, G.; Wertheimer, E.R. J. Mol. Struct. 1971, 9, 49.
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0011782885
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(b) Bellet, J.; Deldalle, A.; Samson, C.; Steenbeckeliers, G.; Wertheimer, E.R. J. Mol. Struct. 1971, 9, 65.
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28
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84948355108
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Bjarnov, E.; Hocking, W.H.Z. Naturforsch., A: Phys. Sci. 1978, 33, 610.
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Bjarnov, E.1
Hocking, W.H.2
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32
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0000983049
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46149134340
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49
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0001331112
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50
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33845558493
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52
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0000543010
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Ma, B.1
Lii, J.-H.2
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-
54
-
-
0011745643
-
-
note
-
This value is from a personal communication between Dr. R.K. Bohn and Dr. N.L. Allinger.
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-
-
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57
-
-
0000027940
-
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Berney, C.V.; Redington, R.L.; Lin, K.C. J. Chem. Phys. 1970, 53, 1713.
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59
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0013414617
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George, W.O.1
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60
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0001384793
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Durig, J.R.1
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Wertz, D.W.3
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61
-
-
0011713085
-
-
note
-
Our Becke3LYP/6-31G** study shows that C′=O bond force constants for acetaldehyde and acetic acid are very similar as well (13.69 vs 13.58 mdyn/Å without scaling). The stretch-stretch coupling force constants for C′=O/C′-O and C′=O/C′-C are 1.31 and 0.55 mdyn/Å, respectively, for acetic acid.
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-
-
62
-
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0000566611
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Thomas, H.D.; Chen, K.; Allinger, N.L. J. Am. Chem. Soc. 1994, 116, 5887.
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Thomas, H.D.1
Chen, K.2
Allinger, N.L.3
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64
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0024821263
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Allinger, N.L.; Yuh, Y.H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
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J. Am. Chem. Soc.
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Allinger, N.L.1
Yuh, Y.H.2
Lii, J.-H.3
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65
-
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0040557190
-
-
Allinger, N.L.; Schmitz, L.R.; Motoc, I.; Bender, C.; Labanowski, J.K. J. Am. Chem. Soc. 1992, 114, 2880.
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Allinger, N.L.1
Schmitz, L.R.2
Motoc, I.3
Bender, C.4
Labanowski, J.K.5
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71
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0002146029
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Ruchardt, C.5
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73
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84988072785
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Lü, J.-H.; Gallion, S.; Bender, C.; Wikström, H.; Allinger, N.L. J. Comput. Chem. 1989, 10, 503.
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Lü, J.-H.1
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Allinger, N.L.5
-
74
-
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0000158382
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-
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Saunders, M.4
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