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III.G.9.b.

Bond length differences between fine and ultrafine grids using B3LYP/6-31G*

Sorted by bond length difference.
Bond length differences whose absolute value is greater than 1 Ångstrom are shown.
Species Name Method/Basis Atom1 Atom2 Bond Length (Ångstrom)
Fine Grid Ultrafine Grid Difference
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 4 10 1.0830 2.9794 -1.8964
Mg2 Magnesium diatomic B3LYP/TZVP 1 2 7.9681 9.8524 -1.8844
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 6 13 1.0911 2.9196 -1.8284
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 6 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 7 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 5 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 8 1.0199 2.8006 -1.7808
CH2CHCH2CH3 1-Butene B3LYP/cc-pVTZ 1 6 1.0907 2.7834 -1.6927
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 12 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 9 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 11 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 10 1.0992 2.7567 -1.6575
HClO3 Chloric Acid B3LYP/6-31G* 2 5 0.9827 2.5713 -1.5886
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 7 9 1.0903 2.6276 -1.5373
C6H12 Cyclohexane B3LYP/6-31G* 2 5 1.5371 3.0568 -1.5196
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 2 5 0.9733 2.4848 -1.5116
C12H8 biphenylene B3LYP/cc-pVDZ 9 12 1.3921 2.8956 -1.5036
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 1 4 1.0991 2.6003 -1.5011
C12H8 biphenylene B3LYP/6-31G* 9 12 1.3899 2.8901 -1.5001
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 4 1.0932 2.5917 -1.4984
C12H8 biphenylene B3LYP/cc-pVTZ 9 12 1.3838 2.8787 -1.4949
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 1 4 1.0881 2.5782 -1.4901
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 8 9 1.0919 2.5733 -1.4814
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 12 13 1.0936 2.5543 -1.4607
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 6 14 1.0991 2.5220 -1.4229
C12H8 biphenylene B3LYP/cc-pVDZ 2 5 1.3760 2.7746 -1.3986
C12H8 biphenylene B3LYP/6-31G* 2 5 1.3730 2.7687 -1.3957
C12H8 biphenylene B3LYP/cc-pVTZ 2 5 1.3675 2.7610 -1.3935
FO2 Dioxygen monofluoride B3LYP/aug-cc-pVTZ 2 3 1.6177 2.9989 -1.3812
C6H12 Cyclohexane B3LYP/6-31G* 3 6 1.5371 2.7937 -1.2565
C6H6 Fulvene B3LYP/cc-pVTZ 2 7 1.0822 2.2633 -1.1811
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 1 9 1.5048 2.6696 -1.1648
C6H6 Fulvene B3LYP/cc-pVTZ 4 6 1.3477 2.5098 -1.1621
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 9 1.5068 2.6632 -1.1564
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 1 9 1.5009 2.6544 -1.1535
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 5 7 1.1049 2.2273 -1.1225
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 5 7 1.0984 2.2189 -1.1204
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 5 7 1.0936 2.2128 -1.1192
CH3CH2O Ethoxy radical B3LYP/cc-pVTZ 2 7 1.1070 2.1866 -1.0796
CH3CH2O Ethoxy radical B3LYP/cc-pVTZ 2 8 1.1070 2.1866 -1.0796
C12H8 biphenylene B3LYP/cc-pVDZ 1 8 1.3760 2.4545 -1.0785
C12H8 biphenylene B3LYP/6-31G* 1 8 1.3730 2.4496 -1.0766
C12H8 biphenylene B3LYP/cc-pVTZ 1 8 1.3675 2.4399 -1.0724
C6H6 Fulvene B3LYP/cc-pVTZ 5 11 1.0795 2.1146 -1.0350
CH2CHCH2CH3 1-Butene B3LYP/cc-pVTZ 1 8 1.0917 2.1255 -1.0338
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 2 4 2.5435 1.4986 1.0449
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 1 3 2.5435 1.4986 1.0449
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 7 2.1453 1.0883 1.0570
C5H8 Cyclopentene B3LYP/6-31+G** 4 10 2.1539 1.0864 1.0675
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 10 2.1691 1.0935 1.0757
C12H8 biphenylene B3LYP/6-31G* 1 8 2.4496 1.3730 1.0766
C5H8 Cyclopentene B3LYP/6-31+G** 3 9 2.1887 1.1005 1.0882
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 5 7 2.2189 1.0984 1.1204
C2H6O2 1,2-Ethanediol B3LYP/aug-cc-pVTZ 3 5 2.0897 0.9593 1.1304
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 3 5 2.0997 0.9683 1.1314
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 9 2.6633 1.5068 1.1565
C5H8 Cyclopentene B3LYP/6-31+G** 5 11 2.2934 1.0864 1.2070
C3H4 cyclopropene B3LYP/cc-pVTZ 2 4 2.3085 1.0742 1.2343
C3H4 cyclopropene B3LYP/cc-pVTZ 3 5 2.3085 1.0742 1.2343
Mg2 Magnesium diatomic B3LYP/aug-cc-pVTZ 1 2 3.9256 2.6829 1.2427
Mg2 Magnesium diatomic B3LYP/aug-cc-pVTZ 1 2 3.9256 2.6829 1.2427
C6H12 Cyclohexane B3LYP/aug-cc-pVTZ 3 6 2.7870 1.5331 1.2539
C6H12 Cyclohexane B3LYP/cc-pVTZ 3 6 2.7873 1.5324 1.2549
C6H12 Cyclohexane B3LYP/6-31G* 3 6 2.7937 1.5372 1.2565
C3H4 cyclopropene B3LYP/cc-pVTZ 1 7 2.4826 1.0881 1.3945
C3H4 cyclopropene B3LYP/cc-pVTZ 1 6 2.4826 1.0881 1.3945
C12H8 biphenylene B3LYP/6-31G* 2 5 2.7687 1.3730 1.3957
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 8 10 2.5036 1.0931 1.4104
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 4 2.5917 1.0932 1.4984
C12H8 biphenylene B3LYP/6-31G* 9 12 2.8900 1.3899 1.5001
C6H12 Cyclohexane B3LYP/aug-cc-pVTZ 2 5 3.0476 1.5331 1.5144
C6H12 Cyclohexane B3LYP/cc-pVTZ 2 5 3.0477 1.5324 1.5153
C6H12 Cyclohexane B3LYP/6-31G* 2 5 3.0567 1.5372 1.5195
HClO3 Chloric Acid B3LYP/6-31G* 2 5 2.5712 0.9827 1.5885
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 4 6 2.5944 0.9683 1.6262
C2H6O2 1,2-Ethanediol B3LYP/aug-cc-pVTZ 4 6 2.6007 0.9593 1.6414
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 9 2.7422 1.0935 1.6487
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/cc-pVTZ 5 12 2.8174 1.0929 1.7245
C3H6O Oxetane B3LYP/6-31G* 1 7 2.8532 1.0980 1.7552
C3H6O Oxetane B3LYP/6-31G* 2 9 2.8532 1.0980 1.7552
C3H6O Oxetane B3LYP/aug-cc-pVTZ 1 7 2.8496 1.0930 1.7567
C3H6O Oxetane B3LYP/aug-cc-pVTZ 2 9 2.8496 1.0930 1.7567
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 1 2 3.1725 1.3314 1.8411
C5H8 Cyclopentene B3LYP/6-31+G** 3 12 3.0148 1.0968 1.9180
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 11 13 2.9335 1.0129 1.9205
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 9 10 3.0540 1.0931 1.9609
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 7 10 3.3185 1.3411 1.9774
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 7 10 3.3185 1.3411 1.9774
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 2 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 2 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 1 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 1 9 3.0805 1.0958 1.9847
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Only show differences greater than 0.05 Ångstrom.