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. 2008 May 9;27(3):275–285. doi: 10.1016/j.jmgm.2008.05.002

Table 2.

Select geometrical parameters of N1 from QM and ONIOM models

Geometry PM3MM 3-21G 6-31G 6-31G(d) 6-31G(d,p) 6-31+G(d,p) X-ray
C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2 1.335 1.334 1.342 1.337 1.337 1.338 1.545
C2–C3 1.481 1.481 1.472 1.482 1.482 1.483 1.523
C3 Created by potrace 1.16, written by Peter Selinger 2001-2019 O4 1.218 1.231 1.241 1.216 1.216 1.218 1.209
C3–O5 1.364 1.380 1.378 1.354 1.354 1.354 1.360
C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2–C3 121.234 119.473 121.180 120.796 120.719 121.124 114.069
C2–C3 Created by potrace 1.16, written by Peter Selinger 2001-2019 O4 128.166 126.643 126.327 125.751 125.745 125.840 124.773
C2–C3–O5 112.288 110.267 111.073 110.648 110.676 110.736 110.589
C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2–C3 Created by potrace 1.16, written by Peter Selinger 2001-2019 O4 2.929 0.693 1.051 1.235 1.234 1.196 −0.401
C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2–C3–O5 −177.095 −179.423 −179.023 −178.819 −178.826 −178.880 −177.634
Geometry ONIOM
 PM3MM:UFF B3LYP/6-31G(d,p):UFF
PM3MM 3-21G 6-31G 6-31G(d) 6-31G(d,p) 6-31+G(d,p)
C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2 – 1.332 1.342 1.336 1.336 1.338 1.338 1.339
C2–C3 – 1.482 1.476 1.487 1.487 1.485 1.478 1.479
C3 Created by potrace 1.16, written by Peter Selinger 2001-2019 O4 – 1.227 1.237 1.212 1.212 1.213 1.219 1.214
C3–O5 – 1.396 1.399 1.376 1.376 1.379 1.363 1.368
C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2–C3 – 119.339 120.904 120.397 120.397 120.743 120.240 119.100
C2–C3 Created by potrace 1.16, written by Peter Selinger 2001-2019 O4 – 125.748 125.892 125.180 125.180 125.496 112.302 124.994
C2–C3–O5 – 108.618 109.733 109.286 109.286 109.427 111.004 110.075
C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2–C3 Created by potrace 1.16, written by Peter Selinger 2001-2019 O4 – 0.064 0.216 0.311 0.311 0.404 0.563 0.180
C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2–C3–O5 – −179.479 −179.272 −179.203 −179.203 −179.126 −178.689 −179.901



r2 1.000 1.000 1.000 1.000 1.000 1.000 1.000

ONIOM models were constructed with B3LYP/correspondent basis set:PM3MM, PM3MM:UFF, B3LYP/6-31G(d,p):UFF.