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note
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The GAUSSIAN 94 keyword Int=(grid=SG1grid) was used for calculations performed with GAUSSIAN 94 for the B3-PW91 DFT method.
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-
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-
60
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85033054851
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note
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Obtained with the GAUSSIAN 92/DFT keyword: int=finegrid. We note also that GAUSSIAN 94 makes this grid the default grid for DFT calculations.
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-
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61
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85033060285
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note
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Dynamic cutoff schemes are used to prescreen many grid points which would not yield a significant contribution. See ref 24 for more complete details.
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-
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62
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85033044743
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note
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Obtained with the GAUSSIAN 92/DFT keyword iop(5/44=50194).
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85033055034
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note
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The molecular and overall rms errors reported in ref 6 for ZPVEs are in error by factors of about 4 and 2, respectively.
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65
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0000772191
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66
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85033034360
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Numerical Algorithms Group - Mark 15, routine E04FDF
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Numerical Algorithms Group - Mark 15, routine E04FDF.
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