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IV.D.6. (XII.D.1.) (XVIII.A.1.)

Bad calculated geometries

This page lists species for which the calculated geometry differs significantly from the experimental geometry. The comparison is made using the products of the moments of inertia (PMI). If the ratio of the experimental PMI to the calculated PMI is greater than 2 or less than 0.5 the molecule is displayed in the following table. These ratios can be changed with the form at the bottom of the table. Several small basis set have been left out. If you would like to see the comparison with all of the basis sets check the button in the form at the bottom of the table. The point group of the molecule is also listed.

Why is the geometry bad? Several simple reasons are:


The PMI values are displayed in amu Å2 (for linear molecules) or amu3 Å6 for non-linear molecules.
SpeciesNamePMIpoint groupmethod/basis
ExperimentTheoryRatioExperimentTheory
Ca2 Calcium dimer 365.6 1266.9 3.47 D∞h D∞h HF/6-31G*
1266.9 3.47 D∞h D∞h HF/6-31G**
1266.9 3.47 D∞h D∞h HF/6-31+G**
1102.7 3.02 D∞h D∞h HF/cc-pVDZ
1265.5 3.46 D∞h D∞h HF/cc-pVTZ
1266.9 3.47 D∞h D∞h HF/6-311G*
1266.9 3.47 D∞h D∞h HF/6-31G(2df,p)
1266.9 3.47 D∞h D∞h HF/6-311G**
1265.2 3.46 D∞h D∞h HF/cc-pVQZ
1442.5 3.95 D∞h D∞h HF/TZVP
783.0 2.14 D∞h D∞h MP4/TZVP
765.5 2.09 D∞h D∞h QCISD/6-31G*
765.5 2.09 D∞h D∞h QCISD/6-31G**
739.5 2.02 D∞h D∞h QCISD/6-31+G**
782.6 2.14 D∞h D∞h QCISD/6-311G*
782.6 2.14 D∞h D∞h QCISD/6-311G**
909.3 2.49 D∞h D∞h QCISD/TZVP
772.0 2.11 D∞h D∞h CCD/6-31G*
772.0 2.11 D∞h D∞h CCD/6-31G**
741.0 2.03 D∞h D∞h CCD/6-31+G**
813.3 2.22 D∞h D∞h CCD/6-311G*
813.3 2.22 D∞h D∞h CCD/6-311G**
914.6 2.50 D∞h D∞h CCD/TZVP
861.8 2.36 D∞h D∞h QCISD(T)/TZVP
763.3 2.09 D∞h D∞h CCSD/6-31G*
905.3 2.48 D∞h D∞h CCSD/TZVP
860.1 2.35 D∞h D∞h CCSD(T)/TZVP
837.8 2.29 D∞h D∞h CCSD(T)=FULL/TZVP
762.7 2.09 D∞h D∞h CCSD=FULL/6-31G*
883.9 2.42 D∞h D∞h CCSD=FULL/TZVP
SpeciesNamePMIpoint groupmethod/basis
ExperimentTheoryRatioExperimentTheory
Be2 Beryllium diatomic 27.7 96.0 3.47 D∞h D∞h HF/6-31G*
96.0 3.47 D∞h D∞h HF/6-31G**
164.6 5.94 D∞h D∞h HF/6-31+G**
184.1 6.65 D∞h D∞h HF/cc-pVDZ
215.9 7.79 D∞h D∞h HF/cc-pVTZ
184.0 6.64 D∞h D∞h HF/6-311G*
215.9 7.80 D∞h D∞h HF/aug-cc-pVDZ
215.8 7.79 D∞h D∞h HF/aug-cc-pVTZ
91.8 3.31 D∞h D∞h HF/6-31G(2df,p)
184.0 6.64 D∞h D∞h HF/6-311G**
215.8 7.79 D∞h D∞h HF/cc-pVQZ
215.8 7.79 D∞h D∞h HF/aug-cc-pVQZ
111.8 4.03 D∞h D∞h HF/TZVP
68.6 2.48 D∞h D∞h MP2=FULL/6-31G*
68.6 2.48 D∞h D∞h MP2=FULL/6-31G**
80.3 2.90 D∞h D∞h MP2=FULL/6-31+G**
80.0 2.89 D∞h D∞h MP2=FULL/cc-pVDZ
67.4 2.43 D∞h D∞h MP2=FULL/aug-cc-pVDZ
69.5 2.51 D∞h D∞h MP2/6-31G*
69.5 2.51 D∞h D∞h MP2/6-31G**
81.9 2.96 D∞h D∞h MP2/6-31+G**
81.0 2.92 D∞h D∞h MP2/cc-pVDZ
74.8 2.70 D∞h D∞h MP2/6-311G*
69.4 2.50 D∞h D∞h MP2/aug-cc-pVDZ
74.8 2.70 D∞h D∞h MP2/6-311G**
97.2 3.51 D∞h D∞h QCISD/6-31G*
97.2 3.51 D∞h D∞h QCISD/6-31G**
120.5 4.35 D∞h D∞h QCISD/6-31+G**
112.1 4.05 D∞h D∞h QCISD/cc-pVDZ
115.6 4.18 D∞h D∞h QCISD/cc-pVTZ
116.8 4.22 D∞h D∞h QCISD/6-311G*
98.5 3.56 D∞h D∞h QCISD/aug-cc-pVDZ
92.2 3.33 D∞h D∞h QCISD/aug-cc-pVTZ
116.8 4.22 D∞h D∞h QCISD/6-311G**
106.5 3.84 D∞h D∞h QCISD/TZVP
99.1 3.58 D∞h D∞h CCD/6-31G*
99.1 3.58 D∞h D∞h CCD/6-31G**
115.8 4.18 D∞h D∞h CCD/6-31+G**
110.1 3.98 D∞h D∞h CCD/cc-pVDZ
94.9 3.43 D∞h D∞h CCD/cc-pVTZ
114.5 4.14 D∞h D∞h CCD/6-311G*
94.7 3.42 D∞h D∞h CCD/aug-cc-pVDZ
86.4 3.12 D∞h D∞h CCD/aug-cc-pVTZ
76.9 2.78 D∞h D∞h CCD/6-31G(2df,p)
114.5 4.14 D∞h D∞h CCD/6-311G**
105.7 3.82 D∞h D∞h CCD/TZVP
110.5 3.99 D∞h D∞h CCSD/6-31G*
111.2 4.02 D∞h D∞h CCSD/cc-pVDZ
100.9 3.64 D∞h D∞h CCSD/cc-pVTZ
98.1 3.54 D∞h D∞h CCSD/aug-cc-pVDZ
91.8 3.31 D∞h D∞h CCSD/aug-cc-pVTZ
93.3 3.37 D∞h D∞h CCSD/cc-pVQZ
90.5 3.27 D∞h D∞h CCSD/aug-cc-pVQZ
106.2 3.84 D∞h D∞h CCSD/TZVP
88.6 3.20 D∞h D∞h CCSD(T)/6-31G*
89.4 3.23 D∞h D∞h CID/6-31G*
102.2 3.69 D∞h D∞h CID/6-311G*
88.9 3.21 D∞h D∞h CISD/6-31G*
104.6 3.78 D∞h D∞h CISD/6-311G*
72.7 2.62 D∞h D∞h MP3/6-31G*
108.9 3.93 D∞h D∞h CCSD=FULL/6-31G*
109.1 3.94 D∞h D∞h CCSD=FULL/cc-pVDZ
94.8 3.42 D∞h D∞h CCSD=FULL/aug-cc-pVDZ
105.9 3.82 D∞h D∞h CCSD=FULL/TZVP
SpeciesNamePMIpoint groupmethod/basis
ExperimentTheoryRatioExperimentTheory
PO Phosphorus monoxide 23.0 11861.8 516.27 C∞v C∞v MP2=FULL/6-311G*
12917.4 562.21 C∞v C∞v CCD/cc-pVTZ
MgF Magnesium monofluoride 32.5 94.7 2.92 C∞v C∞v ROHF/6-311G**
FO2 Dioxygen monofluoride 18541.2 104947.7 5.66 Cs Cs HF/cc-pVDZ
112394.3 6.06 Cs Cs HF/6-311G*
126851.9 6.84 Cs Cs HF/6-311+G(3df,2p)
152950.8 8.25 Cs Cs HF/aug-cc-pVTZ
117637.0 6.34 Cs Cs HF/6-311G**
258378.9 13.94 Cs Cs HF/cc-pVQZ
133667.2 7.21 Cs Cs HF/TZVP
94653.9 5.11 Cs Cs MP2=FULL/6-311G**
94807.8 5.11 Cs Cs MP2/6-311G**
97539.5 5.26 Cs Cs MP4/cc-pVTZ
46387.8 2.50 Cs Cs QCISD/6-311G*
97822.2 5.28 Cs Cs MP3/6-31G*
GaCl Gallium monochloride 112.5 1488300.7 13234.54 C∞v C∞v MP2=FULL/cc-pVTZ
1433546.8 12747.65 C∞v C∞v MP2=FULL/cc-pVQZ
1509800.1 13425.72 C∞v C∞v MP2/aug-cc-pVDZ
1578207.9 14034.03 C∞v C∞v CCSD(T)/cc-pVTZ
SpeciesNamePMIpoint groupmethod/basis
ExperimentTheoryRatioExperimentTheory
Na2 Sodium diatomic 109.0 43.9 0.40 D∞h D∞h MP4=FULL/aug-cc-pVQZ
43.9 0.40 D∞h D∞h CCSD(T)=FULL/aug-cc-pVQZ
Mg2 Magnesium diatomic 181.5 76.4 0.42 D∞h D∞h HF/6-31G*
76.4 0.42 D∞h D∞h HF/6-31G**
76.7 0.42 D∞h D∞h HF/6-31+G**
673.7 3.71 D∞h D∞h HF/cc-pVDZ
667.8 3.68 D∞h D∞h HF/cc-pVTZ
587.6 3.24 D∞h D∞h HF/6-311G*
603.3 3.32 D∞h D∞h HF/6-311+G(3df,2p)
673.4 3.71 D∞h D∞h HF/aug-cc-pVDZ
667.3 3.68 D∞h D∞h HF/aug-cc-pVTZ
76.0 0.42 D∞h D∞h HF/6-31G(2df,p)
580.9 3.20 D∞h D∞h HF/6-311G**
666.3 3.67 D∞h D∞h HF/cc-pVQZ
666.1 3.67 D∞h D∞h HF/aug-cc-pVQZ
678.5 3.74 D∞h D∞h HF/TZVP
78.1 0.43 D∞h D∞h MP2=FULL/6-31+G**
437.2 2.41 D∞h D∞h MP2=FULL/TZVP
79.0 0.44 D∞h D∞h MP2/6-31G*
79.0 0.44 D∞h D∞h MP2/6-31G**
78.5 0.43 D∞h D∞h MP2/6-31G(2df,p)
442.1 2.44 D∞h D∞h MP2/TZVP
85.5 0.47 D∞h D∞h MP4/6-31G*
398.3 2.19 D∞h D∞h MP4/TZVP
80.7 0.44 D∞h D∞h QCISD/6-31G*
409.0 2.25 D∞h D∞h QCISD/TZVP
79.5 0.44 D∞h D∞h CCD/6-31G*
402.4 2.22 D∞h D∞h CCD/TZVP
1066.9 5.88 D∞h D∞h B3LYP/TZVP
401.1 2.21 D∞h D∞h QCISD(T)/TZVP
80.5 0.44 D∞h D∞h CCSD/6-31G*
409.3 2.25 D∞h D∞h CCSD/TZVP
81.6 0.45 D∞h D∞h CCSD(T)/6-31G**
400.3 2.21 D∞h D∞h CCSD(T)/TZVP
78.1 0.43 D∞h D∞h CISD/6-31G**
405.2 2.23 D∞h D∞h MP3/TZVP
393.5 2.17 D∞h D∞h CCSD(T)=FULL/TZVP
402.6 2.22 D∞h D∞h CCSD=FULL/TZVP
1164.1 6.41 D∞h D∞h B3LYPultrafine/TZVP
398.2 2.19 D∞h D∞h MP3=FULL/TZVP
SpeciesNamePMIpoint groupmethod/basis
ExperimentTheoryRatioExperimentTheory
ONNO NO dimer 193251.2 57770.2 0.30 C2h C2h HF/6-31G*
58360.5 0.30 C2h C2h HF/cc-pVDZ
56771.0 0.29 C2h C2h HF/cc-pVTZ
56001.3 0.29 C2h C2h HF/6-311+G(3df,2p)
57413.5 0.30 C2h C2h HF/aug-cc-pVDZ
56748.7 0.29 C2h C2h HF/aug-cc-pVTZ
56695.4 0.29 C2h C2h HF/6-31G(2df,p)
56794.8 0.29 C2h C2h HF/6-311G**
56088.6 0.29 C2h C2h HF/6-311+G(3df,2pd)
56771.0 0.29 C2h C2h HF/cc-pV(T+d)Z
57253.2 0.30 C2h C2h HF/TZVP
96533.0 0.50 C2h C2h PBE1PBE/6-31G*
81664.9 0.42 C2h C2h M06-2X/6-31G*
94523.6 0.49 C2h C2h MP3/6-31+G**
93779.9 0.49 C2h C2h MP3=FULL/6-31G*
90718.1 0.47 C2h C2h MP3=FULL/6-31+G**
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.

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