A Quantum Chemical Approach for the Characterization of …
113
Table 3
Equilibrium distance R
eq and minimum energy D
e of thirteen leading configurations (F1 is given in Table 2) for the three systems, propylene oxide–He,
–Ne and –Ar, calculated ab initio with and without counterpoise correction (with CC and without CC, respectively) of the basis set superposition error
He
Ne
Ar
With CC
Without CC
With CC
Without CC
With CC
Without CC
R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
)
E1 4.6728
20.5548
4.4812
49.3347
4.6920
36.2098
4.4526
126.8794
4.9331
102.9272
4.6579
272.3694
E2 4.8326
17.0660
4.6050
45.6085
4.8398
30.4258
4.5700
118.8607
5.0628
88.8797
4.7674
257.6504
E3 5.1837
21.4981
4.9765
49.8263
5.2183
37.5646
4.9868
130.1674
5.4649
101.8159
5.1821
284.7835
E4 4.2348
34.0712
4.0274
72.7400
4.3221
55.5152
4.1075
160.7506
4.5722
147.9199
4.3316
347.5941
E5 4.9297
17.6074
4.6595
54.6252
4.9492
31.0759
4.6546
132.9460
5.1859
87.1221
4.8703
282.9066
E6 4.4696
20.0215
4.3132
50.8045
4.5254
35.2318
4.3175
114.4462
4.6507
107.9729
4.4673
240.8238
F2 4.8025
18.5614
4.5929
47.3507
4.8147
32.8479
4.5510
120.9613
5.0438
95.1472
4.7599
264.5207
F3 4.9392
16.0346
4.6758
45.3633
4.9453
28.7276
4.6394
113.7882
5.1552
85.2261
4.8375
261.4505
F4 4.2693
32.9372
4.0719
69.6199
4.3555
53.6852
4.1428
156.0898
4.6011
143.2986
4.3613
339.3510
V1 5.1420
22.5037
4.9153
53.9265
5.1809
39.1942
4.9480
135.3902
5.4322
106.0917
5.1479
297.2911
V2 4.8899
20.1249
4.6520
56.3232
4.9244
34.8735
4.6597
137.8608
5.1638
96.4503
4.8716
291.7076
V3 4.4346
21.1676
4.2819
52.9715
4.4997
36.5377
4.2895
117.5765
4.6291
113.9263
4.4625
254.9733
V4 4.5998
17.1921
4.2587
58.1925
4.5716
32.6033
4.2503
145.1977
4.7842
94.6309
4.4090
343.4104
113
Table 3
Equilibrium distance R
eq and minimum energy D
e of thirteen leading configurations (F1 is given in Table 2) for the three systems, propylene oxide–He,
–Ne and –Ar, calculated ab initio with and without counterpoise correction (with CC and without CC, respectively) of the basis set superposition error
He
Ne
Ar
With CC
Without CC
With CC
Without CC
With CC
Without CC
R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
) R
eq (Å) D
e (cm −1
)
E1 4.6728
20.5548
4.4812
49.3347
4.6920
36.2098
4.4526
126.8794
4.9331
102.9272
4.6579
272.3694
E2 4.8326
17.0660
4.6050
45.6085
4.8398
30.4258
4.5700
118.8607
5.0628
88.8797
4.7674
257.6504
E3 5.1837
21.4981
4.9765
49.8263
5.2183
37.5646
4.9868
130.1674
5.4649
101.8159
5.1821
284.7835
E4 4.2348
34.0712
4.0274
72.7400
4.3221
55.5152
4.1075
160.7506
4.5722
147.9199
4.3316
347.5941
E5 4.9297
17.6074
4.6595
54.6252
4.9492
31.0759
4.6546
132.9460
5.1859
87.1221
4.8703
282.9066
E6 4.4696
20.0215
4.3132
50.8045
4.5254
35.2318
4.3175
114.4462
4.6507
107.9729
4.4673
240.8238
F2 4.8025
18.5614
4.5929
47.3507
4.8147
32.8479
4.5510
120.9613
5.0438
95.1472
4.7599
264.5207
F3 4.9392
16.0346
4.6758
45.3633
4.9453
28.7276
4.6394
113.7882
5.1552
85.2261
4.8375
261.4505
F4 4.2693
32.9372
4.0719
69.6199
4.3555
53.6852
4.1428
156.0898
4.6011
143.2986
4.3613
339.3510
V1 5.1420
22.5037
4.9153
53.9265
5.1809
39.1942
4.9480
135.3902
5.4322
106.0917
5.1479
297.2911
V2 4.8899
20.1249
4.6520
56.3232
4.9244
34.8735
4.6597
137.8608
5.1638
96.4503
4.8716
291.7076
V3 4.4346
21.1676
4.2819
52.9715
4.4997
36.5377
4.2895
117.5765
4.6291
113.9263
4.4625
254.9733
V4 4.5998
17.1921
4.2587
58.1925
4.5716
32.6033
4.2503
145.1977
4.7842
94.6309
4.4090
343.4104