For each of the following, ~re = (SLOPE)ropt + (INTERCEPT) RSD is standard deviation of the residuals, which may be taken as an estimate of the uncertainty in approximate re (~re).     B3P86/6-31G(2d,2p)   C-C       ropt           re   1.369080   1.3759   NCCP 1.371117   1.3764   HCCCN 1.379361   1.3839   NCCN 1.425404   1.429    CH2CHCN 1.432691   1.437    CH2C(CN)2 1.452913   1.457    CH3CN 1.452645   1.458    HCCCH3 1.461274   1.464    CH2(CN)2 1.493395   1.4957   CH2CHCH3 1.510257   1.5096   CH3CH2Cl 1.523786   1.5209   CH3CH2CH3 1.521880   1.522    CH3CH3   Number of observations             = 12 Mean of independent variable         = 1.449484 Mean of dependent variable         = 1.45245 Standard dev. of ind. variable         = 0.05635079 Standard dev. of dep. variable         = 0.05391526 Correlation coefficient             = 0.9996622 Regression coefficient (SLOPE)         = 0.9564559 Standard error of coefficient         = 0.007863306 t - value for coefficient         = 121.6353 Regression constant (INTERCEPT)         = 0.06608285 Standard error of constant         = 0.01140563 t - value for constant             = 5.793882   Analysis of variance Source         d.f     Sum of squares     Mean Square     F Regression       1    0.03195381    0.03195381    14795.16 Residual       10    2.159748e-05    2.159748e-06 Total           11    0.03197541                                         RSD = 0.00147 A   ______________________________________________________________________   B3P86/6-31G(2d,2p)   C-N   1.152438   1.15324   HCN 1.154518   1.155     CH2(CN)2 1.156066   1.156     CH3CN 1.154802   1.15680   FCN 1.158293   1.1578    NCCN 1.157193   1.158     H2C=C(CN)2 1.159638   1.1589    ClCN 1.159018   1.159     SiH3CN 1.159206   1.15951   BrCN 1.160975   1.1605    HCCCN 1.165085   1.16406   NCCP   Regression of set 0 results to set 3 Number of observations             = 11 Mean of independent variable         = 1.15793 Mean of dependent variable         = 1.158074 Standard dev. of ind. variable         = 0.003491889 Standard dev. of dep. variable         = 0.002900718 Correlation coefficient             = 0.9804589 Regression coefficient (SLOPE)         = 0.814469 Standard error of coefficient         = 0.05447296 t - value for coefficient         = 14.9518 Regression constant (INTERCEPT)         = 0.2149754 Standard error of constant         = 0.06307614 t - value for constant             = 3.408189   Analysis of variance Source         d.f     Sum of squares     Mean Square     F Regression       1    8.088535e-05    8.088535e-05    223.5565 Residual        9    3.256306e-06    3.618117e-07 Total           10    8.414165e-05                                         RSD = 0.000602 A   ______________________________________________________________________     B3P86/6-31G(2d,2p)   C-F   1.198658   1.2014   FCO+ 1.260600   1.2641   FCN 1.270582   1.2765   HCCF 1.303452   1.305    FCH 1.309244   1.311    F2C=O 1.315229   1.3190   FCOCl 1.331903   1.328    CHF3 1.324029   1.331    c-FHC=CHCl 1.349898   1.3508   CH2F2 1.371797   1.383    CH3F   Number of observations             = 10 Mean of independent variable         = 1.303539 Mean of dependent variable         = 1.30698 Standard dev. of ind. variable         = 0.04958923 Standard dev. of dep. variable         = 0.05032942 Correlation coefficient             = 0.9968543 Regression coefficient (SLOPE)         = 1.011734 Standard error of coefficient         = 0.02843947 t - value for coefficient         = 35.57498 Regression constant (INTERCEPT)         = -0.0118547 Standard error of constant         = 0.03709611 t - value for constant             = -0.3195673   Analysis of variance Source         d.f     Sum of squares     Mean Square     F Regression       1    0.02265425    0.02265425    1265.579 Residual        8    0.0001432024    1.79003e-05 Total            9    0.02279746                                         RSD = 0.00423 A
		B3P86_re.html
		Last modified: 26 May 2010