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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
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 7 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 8 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 5 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 6 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 11 1.0992 2.7567 -1.6575
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* 2 10 1.0992 2.7567 -1.6575
HClO3 Chloric Acid B3LYP/6-31G* 2 5 0.9827 2.5713 -1.5886
C6H12 Cyclohexane B3LYP/6-31G* 2 5 1.5371 3.0568 -1.5196
C6H12 Cyclohexane B3LYP/6-31G* 3 6 1.5371 2.7937 -1.2565
HNS- HNS- B3LYP/6-31G* 1 3 1.0352 2.2076 -1.1724
HNS HNS B3LYP/6-31G* 1 3 1.0352 2.2076 -1.1724
C5H8 Cyclopentene B3LYP/6-31+G** 4 10 2.1539 1.0864 1.0675
C5H8 Cyclopentene B3LYP/6-31+G** 3 9 2.1887 1.1005 1.0882
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 3 5 2.0997 0.9683 1.1314
HNS HNS B3LYP/6-31G* 1 3 2.2075 1.0351 1.1724
HNS- HNS- B3LYP/6-31G* 1 3 2.2075 1.0351 1.1724
C5H8 Cyclopentene B3LYP/6-31+G** 5 11 2.2934 1.0864 1.2070
C6H12 Cyclohexane B3LYP/6-31G* 3 6 2.7937 1.5372 1.2565
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
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
C5H8 Cyclopentene B3LYP/6-31+G** 3 12 3.0148 1.0968 1.9180
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 1 10 3.2142 1.1008 2.1134
C5H8 Cyclopentene B3LYP/6-31+G** 2 13 3.3697 1.0968 2.2730
Show all differences.
Only show differences greater than 0.05 Ångstrom.