National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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VCost comparisons
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XVIIIon data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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
NH3NH3 Ammonia Dimer 91.2 34160.0 374.39 C2h C2h HF/6-31G*
34219.7 375.05 C2h C2h HF/6-31G**
36674.2 401.95 C2h C2h HF/6-31+G**
34981.6 383.40 C2h C2h HF/cc-pVDZ
37920.0 415.60 C2h C2h HF/cc-pVTZ
33936.1 371.94 C2h C2h HF/6-311G*
39765.0 435.83 C2h C2h HF/aug-cc-pVDZ
40775.6 446.90 C2h C2h HF/aug-cc-pVTZ
36031.6 394.91 C2h C2h HF/6-31G(2df,p)
34833.8 381.78 C2h C2h HF/6-311G**
39609.0 434.12 C2h C2h HF/cc-pVQZ
40754.5 446.67 C2h C2h HF/aug-cc-pVQZ
37665.6 412.82 C2h C2h HF/TZVP
29871.3 327.39 C2h C2h MP2=FULL/6-31G*
29353.5 321.72 C2h C2h MP2=FULL/6-31G**
30367.3 332.83 C2h C2h MP2=FULL/6-31+G**
29713.8 325.66 C2h C2h MP2=FULL/cc-pVDZ
29125.5 319.22 C2h C2h MP2=FULL/cc-pVTZ
28664.6 314.16 C2h C2h MP2=FULL/6-311G*
31919.8 349.84 C2h C2h MP2=FULL/aug-cc-pVDZ
30243.5 331.47 C2h C2h MP2=FULL/aug-cc-pVTZ
29080.6 318.72 C2h C2h MP2=FULL/6-31G(2df,p)
28968.0 317.49 C2h C2h MP2=FULL/6-311G**
29944.8 328.20 C2h C2h MP2=FULL/cc-pVQZ
30464.7 333.89 C2h C2h MP2=FULL/aug-cc-pVQZ
30839.2 338.00 C2h C2h MP2=FULL/TZVP
29847.2 327.13 C2h C2h MP2/6-31G*
29505.7 323.38 C2h C2h MP2/6-31G**
30541.1 334.73 C2h C2h MP2/6-31+G**
29838.8 327.03 C2h C2h MP2/cc-pVDZ
29671.7 325.20 C2h C2h MP2/cc-pVTZ
28781.1 315.44 C2h C2h MP2/6-311G*
32054.9 351.32 C2h C2h MP2/aug-cc-pVDZ
31155.6 341.47 C2h C2h MP2/aug-cc-pVTZ
29705.2 325.57 C2h C2h MP2/6-31G(2df,p)
29155.1 319.54 C2h C2h MP2/6-311G**
30218.5 331.20 C2h C2h MP2/cc-pVQZ
30927.1 338.96 C2h C2h MP2/aug-cc-pVQZ
30889.0 338.54 C2h C2h MP2/TZVP
30384.0 333.01 C2h C2h MP4/cc-pVTZ
31748.8 347.97 C2h C2h MP4/aug-cc-pVTZ
31181.3 341.75 C2h C2h QCISD/6-31G*
30800.3 337.57 C2h C2h QCISD/6-31G**
31812.3 348.66 C2h C2h QCISD/6-31+G**
31520.6 345.47 C2h C2h QCISD/cc-pVDZ
31284.2 342.88 C2h C2h QCISD/cc-pVTZ
30205.3 331.05 C2h C2h QCISD/6-311G*
33715.1 369.52 C2h C2h QCISD/aug-cc-pVDZ
32738.2 358.81 C2h C2h QCISD/aug-cc-pVTZ
31247.0 342.47 C2h C2h QCISD/6-31G(2df,p)
30716.1 336.65 C2h C2h QCISD/6-311G**
32378.2 354.87 C2h C2h QCISD/TZVP
31301.4 343.06 C2h C2h CCD/6-31G*
30945.9 339.17 C2h C2h CCD/6-31G**
31969.2 350.38 C2h C2h CCD/6-31+G**
31660.5 347.00 C2h C2h CCD/cc-pVDZ
31447.2 344.66 C2h C2h CCD/cc-pVTZ
30424.5 333.45 C2h C2h CCD/6-311G*
33930.4 371.88 C2h C2h CCD/aug-cc-pVDZ
32821.6 359.73 C2h C2h CCD/aug-cc-pVTZ
31359.4 343.70 C2h C2h CCD/6-31G(2df,p)
30929.0 338.98 C2h C2h CCD/6-311G**
32557.1 356.83 C2h C2h CCD/TZVP
28719.8 314.77 C2h C2h B3LYP/6-31G*
28689.7 314.44 C2h C2h B3LYP/6-31G**
31187.3 341.81 C2h C2h B3LYP/6-31+G**
28426.9 311.56 C2h C2h B3LYP/cc-pVDZ
31052.6 340.34 C2h C2h B3LYP/cc-pVTZ
27975.7 306.61 C2h C2h B3LYP/6-311G*
33575.0 367.98 C2h C2h B3LYP/aug-cc-pVDZ
33791.0 370.35 C2h C2h B3LYP/aug-cc-pVTZ
29880.3 327.49 C2h C2h B3LYP/6-31G(2df,p)
28428.6 311.58 C2h C2h B3LYP/6-311G**
32434.3 355.48 C2h C2h B3LYP/cc-pVQZ
33786.6 370.30 C2h C2h B3LYP/aug-cc-pVQZ
30897.2 338.63 C2h C2h B3LYP/TZVP
30710.5 336.59 C2h C2h QCISD(T)/6-31G*
31273.8 342.76 C2h C2h QCISD(T)/cc-pVDZ
30757.0 337.10 C2h C2h QCISD(T)/cc-pVTZ
31878.9 349.39 C2h C2h QCISD(T)/aug-cc-pVDZ
31235.5 342.34 C2h C2h QCISD(T)/aug-cc-pVTZ
31122.9 341.11 C2h C2h QCISD(T)/TZVP
31184.1 341.78 C2h C2h CCSD/6-31G*
31843.2 349.00 C2h C2h CCSD/6-31+G**
31563.0 345.93 C2h C2h CCSD/cc-pVDZ
31287.7 342.91 C2h C2h CCSD/cc-pVTZ
33827.2 370.75 C2h C2h CCSD/aug-cc-pVDZ
32728.0 358.70 C2h C2h CCSD/aug-cc-pVTZ
31892.4 349.54 C2h C2h CCSD/cc-pVQZ
32389.2 354.99 C2h C2h CCSD/TZVP
30639.1 335.80 C2h C2h CCSD(T)/6-31G*
31760.4 348.09 C2h C2h CCSD(T)/cc-pVTZ
31510.5 345.36 C2h C2h CCSD(T)/aug-cc-pVDZ
31238.1 342.37 C2h C2h CCSD(T)/aug-cc-pVTZ
32167.3 352.55 C2h C2h CCSD(T)/cc-pVQZ
32906.7 360.66 C2h C2h CCSD(T)/TZVP
29766.8 326.24 C2h C2h BLYP/6-31G*
29651.1 324.98 C2h C2h BLYP/6-31G**
32931.4 360.93 C2h C2h BLYP/6-31+G**
29084.9 318.77 C2h C2h BLYP/cc-pVDZ
32208.4 353.00 C2h C2h BLYP/cc-pVTZ
28818.6 315.85 C2h C2h BLYP/6-311G*
30684.5 336.30 C2h C2h BLYP/6-31G(2df,p)
29172.9 319.74 C2h C2h BLYP/6-311G**
32234.1 353.29 C2h C2h BLYP/TZVP
31100.7 340.86 C2h C2h CID/6-31G*
30326.7 332.38 C2h C2h CID/6-311G*
31056.9 340.38 C2h C2h CISD/6-31G*
30255.1 331.60 C2h C2h CISD/6-311G*
28644.9 313.95 C2h C2h B3PW91/6-31G*
28588.9 313.34 C2h C2h B3PW91/6-31G**
30950.3 339.22 C2h C2h B3PW91/6-31+G**
28680.0 314.33 C2h C2h B3PW91/cc-pVDZ
31748.4 347.96 C2h C2h B3PW91/cc-pVTZ
28003.5 306.92 C2h C2h B3PW91/6-311G*
30188.3 330.86 C2h C2h B3PW91/6-31G(2df,p)
28618.7 313.66 C2h C2h B3PW91/6-311G**
31037.1 340.17 C2h C2h B3PW91/TZVP
27739.8 304.03 C2h C2h mPW1PW91/6-31G*
27686.8 303.45 C2h C2h mPW1PW91/6-31G**
29831.1 326.95 C2h C2h mPW1PW91/6-31+G**
27812.6 304.83 C2h C2h mPW1PW91/cc-pVDZ
30604.1 335.42 C2h C2h mPW1PW91/cc-pVTZ
27214.8 298.27 C2h C2h mPW1PW91/6-311G*
32415.7 355.28 C2h C2h mPW1PW91/aug-cc-pVDZ
32985.2 361.52 C2h C2h mPW1PW91/aug-cc-pVTZ
29281.8 320.93 C2h C2h mPW1PW91/6-31G(2df,p)
27731.8 303.94 C2h C2h mPW1PW91/6-311G**
29869.0 327.36 C2h C2h mPW1PW91/TZVP
30176.9 330.74 C2h C2h MP4=FULL/6-311G**
21002.1 230.18 C2h C2h LSDA/6-31G*
20908.0 229.15 C2h C2h LSDA/6-31G**
22326.5 244.70 C2h C2h LSDA/6-31+G**
20661.2 226.45 C2h C2h LSDA/cc-pVDZ
22160.0 242.87 C2h C2h LSDA/cc-pVTZ
20762.4 227.56 C2h C2h LSDA/6-311G*
23114.6 253.34 C2h C2h LSDA/aug-cc-pVDZ
23166.2 253.90 C2h C2h LSDA/aug-cc-pVTZ
21850.7 239.48 C2h C2h LSDA/6-31G(2df,p)
21035.5 230.55 C2h C2h LSDA/6-311G**
21002.1 230.18 C2h C2h SVWN/6-31G*
20908.0 229.15 C2h C2h SVWN/6-31G**
22326.5 244.70 C2h C2h SVWN/6-31+G**
20661.2 226.45 C2h C2h SVWN/cc-pVDZ
22160.0 242.87 C2h C2h SVWN/cc-pVTZ
20762.4 227.56 C2h C2h SVWN/6-311G*
23114.6 253.34 C2h C2h SVWN/aug-cc-pVDZ
23166.2 253.90 C2h C2h SVWN/aug-cc-pVTZ
21850.7 239.48 C2h C2h SVWN/6-31G(2df,p)
21035.5 230.55 C2h C2h SVWN/6-311G**
21890.8 239.92 C2h C2h SVWN/TZVP
27103.7 297.06 C2h C2h PBE1PBE/6-31G*
27103.7 297.06 C2h C2h PBE1PBE/6-31G**
28974.3 317.56 C2h C2h PBE1PBE/6-31+G**
27165.6 297.74 C2h C2h PBE1PBE/cc-pVDZ
29599.7 324.41 C2h C2h PBE1PBE/cc-pVTZ
26577.5 291.29 C2h C2h PBE1PBE/6-311G*
31306.1 343.12 C2h C2h PBE1PBE/aug-cc-pVDZ
31760.9 348.10 C2h C2h PBE1PBE/aug-cc-pVTZ
28547.5 312.88 C2h C2h PBE1PBE/6-31G(2df,p)
27148.8 297.55 C2h C2h PBE1PBE/6-311G**
29079.5 318.71 C2h C2h B1B95/6-31G*
29079.5 318.71 C2h C2h B1B95/6-31G**
30615.0 335.54 C2h C2h B1B95/6-31+G**
29049.9 318.39 C2h C2h B1B95/cc-pVDZ
31598.4 346.32 C2h C2h B1B95/cc-pVTZ
28239.1 309.50 C2h C2h B1B95/6-311G*
32724.5 358.66 C2h C2h B1B95/aug-cc-pVDZ
34756.8 380.93 C2h C2h B1B95/aug-cc-pVTZ
30221.4 331.23 C2h C2h B1B95/6-31G(2df,p)
29050.3 318.39 C2h C2h B1B95/6-311G**
31578.6 346.10 C2h C2h B1B95/cc-pV(T+d)Z
31026.6 340.05 C2h C2h B1B95/TZVP
28763.1 315.24 C2h C2h B2PLYP/6-31G*
28594.5 313.40 C2h C2h B2PLYP/6-31G**
30426.5 333.48 C2h C2h B2PLYP/6-31+G**
28580.6 313.24 C2h C2h B2PLYP/cc-pVDZ
30155.3 330.50 C2h C2h B2PLYP/cc-pVTZ
27902.1 305.81 C2h C2h B2PLYP/6-311G*
32433.6 355.47 C2h C2h B2PLYP/aug-cc-pVDZ
32312.8 354.15 C2h C2h B2PLYP/aug-cc-pVTZ
29540.6 323.77 C2h C2h B2PLYP/6-31G(2df,p)
28287.0 310.03 C2h C2h B2PLYP/6-311G**
30361.6 332.76 C2h C2h B2PLYP/TZVP
26670.8 292.31 C2h C2h HSEh1PBE/6-31G*
26687.8 292.50 C2h C2h HSEh1PBE/6-31G**
28494.2 312.30 C2h C2h HSEh1PBE/6-31+G**
26687.6 292.50 C2h C2h HSEh1PBE/cc-pVDZ
29082.7 318.75 C2h C2h HSEh1PBE/cc-pVTZ
26219.6 287.37 C2h C2h HSEh1PBE/6-311G*
31151.0 341.42 C2h C2h HSEh1PBE/aug-cc-pVTZ
28015.1 307.05 C2h C2h HSEh1PBE/6-31G(2df,p)
26763.6 293.33 C2h C2h HSEh1PBE/6-311G**
28489.2 312.24 C2h C2h HSEh1PBE/TZVP
26267.6 287.89 C2h C2h M06-2X/6-31G*
26486.0 290.29 C2h C2h M06-2X/6-31G**
27781.0 304.48 C2h C2h M06-2X/6-31+G**
27057.3 296.55 C2h C2h M06-2X/cc-pVDZ
28846.0 316.15 C2h C2h M06-2X/cc-pVTZ
26176.5 286.89 C2h C2h M06-2X/6-311G*
29676.0 325.25 C2h C2h M06-2X/aug-cc-pVDZ
30333.6 332.46 C2h C2h M06-2X/aug-cc-pVTZ
27901.5 305.80 C2h C2h M06-2X/6-31G(2df,p)
26967.6 295.57 C2h C2h M06-2X/6-311G**
28059.1 307.53 C2h C2h M06-2X/TZVP
28665.4 314.17 C2h C2h B2PLYP=FULL/6-31G*
28571.4 313.14 C2h C2h B2PLYP=FULL/6-31G**
30376.9 332.93 C2h C2h B2PLYP=FULL/6-31+G**
28550.7 312.92 C2h C2h B2PLYP=FULL/cc-pVDZ
30002.2 328.83 C2h C2h B2PLYP=FULL/cc-pVTZ
27870.8 305.46 C2h C2h B2PLYP=FULL/6-311G*
32384.0 354.93 C2h C2h B2PLYP=FULL/aug-cc-pVDZ
32054.1 351.31 C2h C2h B2PLYP=FULL/aug-cc-pVTZ
29346.0 321.63 C2h C2h B2PLYP=FULL/6-31G(2df,p)
28252.3 309.65 C2h C2h B2PLYP=FULL/6-311G**
30333.6 332.46 C2h C2h B2PLYP=FULL/TZVP
28074.9 307.70 C2h C2h wB97X-D/6-31G*
29990.2 328.69 C2h C2h wB97X-D/6-31+G**
29990.3 328.69 C2h C2h wB97X-D/cc-pVDZ
30447.1 333.70 C2h C2h wB97X-D/cc-pVTZ
32151.4 352.38 C2h C2h wB97X-D/aug-cc-pVTZ
27870.2 305.46 C2h C2h wB97X-D/6-311G**
30073.1 329.60 C2h C2h wB97X-D/TZVP
27232.2 298.47 C2h C2h PBEPBE/6-31G*
27250.1 298.66 C2h C2h PBEPBE/6-31G**
29545.0 323.81 C2h C2h PBEPBE/6-31+G**
26971.4 295.61 C2h C2h PBEPBE/cc-pVDZ
29567.8 324.06 C2h C2h PBEPBE/cc-pVTZ
26584.3 291.36 C2h C2h PBEPBE/6-311G*
31911.6 349.75 C2h C2h PBEPBE/aug-cc-pVDZ
32299.5 354.00 C2h C2h PBEPBE/aug-cc-pVTZ
28524.2 312.63 C2h C2h PBEPBE/6-31G(2df,p)
27022.6 296.17 C2h C2h PBEPBE/6-311G**
29136.3 319.33 C2h C2h PBEPBE/TZVP
30523.1 334.53 C2h C2h MP3/6-31G*
30245.2 331.49 C2h C2h MP3/6-31+G**
30989.1 339.64 C2h C2h MP3/cc-pVDZ
30604.3 335.42 C2h C2h MP3/cc-pVTZ
31709.3 347.53 C2h C2h MP3/TZVP
30578.8 335.14 C2h C2h CCSD(T)=FULL/6-31G*
30522.5 334.53 C2h C2h CCSD(T)=FULL/cc-pVDZ
33777.3 370.20 C2h C2h CCSD(T)=FULL/aug-cc-pVDZ
30484.6 334.11 C2h C2h CCSD(T)=FULL/aug-cc-pVTZ
31072.2 340.55 C2h C2h CCSD=FULL/6-31G*
31664.6 347.04 C2h C2h CCSD=FULL/6-31+G**
31448.4 344.67 C2h C2h CCSD=FULL/cc-pVDZ
30732.2 336.83 C2h C2h CCSD=FULL/cc-pVTZ
33591.9 368.17 C2h C2h CCSD=FULL/aug-cc-pVDZ
31731.8 347.78 C2h C2h CCSD=FULL/aug-cc-pVTZ
31616.0 346.51 C2h C2h CCSD=FULL/cc-pVQZ
32296.3 353.97 C2h C2h CCSD=FULL/TZVP
30536.1 334.68 C2h C2h QCISD(TQ)/6-31G*
31423.5 344.40 C2h C2h QCISD(TQ)/cc-pVDZ
28746.3 315.06 C2h C2h B3LYPultrafine/6-31G*
28449.0 311.80 C2h C2h B3LYPultrafine/cc-pVDZ
31076.2 340.60 C2h C2h B3LYPultrafine/cc-pVTZ
33597.5 368.23 C2h C2h B3LYPultrafine/aug-cc-pVDZ
33823.9 370.71 C2h C2h B3LYPultrafine/aug-cc-pVTZ
30920.4 338.89 C2h C2h B3LYPultrafine/TZVP
27253.4 298.70 C2h C2h PBEPBEultrafine/6-31G*
26982.8 295.73 C2h C2h PBEPBEultrafine/cc-pVDZ
29577.6 324.17 C2h C2h PBEPBEultrafine/cc-pVTZ
31941.3 350.08 C2h C2h PBEPBEultrafine/aug-cc-pVDZ
32204.4 352.96 C2h C2h PBEPBEultrafine/aug-cc-pVTZ
29175.6 319.77 C2h C2h PBEPBEultrafine/TZVP
30525.3 334.56 C2h C2h MP3=FULL/6-31G*
30917.1 338.85 C2h C2h MP3=FULL/6-31+G**
30812.2 337.70 C2h C2h MP3=FULL/cc-pVDZ
29976.9 328.55 C2h C2h MP3=FULL/cc-pVTZ
31615.1 346.50 C2h C2h MP3=FULL/TZVP
27826.8 304.98 C2h C2h TPSSh/6-31G*
27740.5 304.04 C2h C2h TPSSh/6-31G**
30049.0 329.34 C2h C2h TPSSh/6-31+G**
28012.3 307.02 C2h C2h TPSSh/cc-pVDZ
30884.3 338.49 C2h C2h TPSSh/cc-pVTZ
27380.0 300.09 C2h C2h TPSSh/6-311G*
32823.9 359.75 C2h C2h TPSSh/aug-cc-pVDZ
33768.3 370.10 C2h C2h TPSSh/aug-cc-pVTZ
29385.2 322.06 C2h C2h TPSSh/6-31G(2df,p)
30310.0 332.20 C2h C2h TPSSh/TZVP
29283.9 320.95 C2h C2h B97D3/6-31G*
31301.9 343.07 C2h C2h B97D3/6-31+G**
31385.7 343.99 C2h C2h B97D3/cc-pVTZ
33935.5 371.93 C2h C2h B97D3/6-311+G(3df,2p)
34338.7 376.35 C2h C2h B97D3/aug-cc-pVTZ
28787.4 315.51 C2h C2h B97D3/6-311G**
SpeciesNamePMIpoint groupmethod/basis
ExperimentTheoryRatioExperimentTheory
HCCN cyanomethylene 46.0 682.9 14.84 Cs Cs HF/6-31G*
682.9 14.84 Cs Cs HF/6-31G**
665.2 14.46 Cs Cs HF/6-31+G**
687.4 14.94 Cs Cs HF/cc-pVDZ
625.8 13.60 Cs Cs HF/cc-pVTZ
665.6 14.47 Cs Cs HF/6-311G*
684.8 14.89 Cs Cs HF/aug-cc-pVDZ
626.1 13.61 Cs Cs HF/aug-cc-pVTZ
625.8 13.60 Cs Cs HF/6-31G(2df,p)
636.8 13.84 Cs Cs HF/6-311G**
617.2 13.42 Cs Cs HF/TZVP
1033.7 22.47 Cs Cs MP2=FULL/6-31G*
1041.2 22.63 Cs Cs MP2=FULL/6-31G**
1037.0 22.54 Cs Cs MP2=FULL/6-31+G**
1101.0 23.93 Cs Cs MP2=FULL/cc-pVDZ
916.8 19.93 Cs Cs MP2=FULL/cc-pVTZ
1039.0 22.59 Cs Cs MP2=FULL/6-311G*
1098.0 23.87 Cs Cs MP2=FULL/aug-cc-pVDZ
926.4 20.14 Cs Cs MP2=FULL/aug-cc-pVTZ
954.4 20.75 Cs Cs MP2=FULL/6-31G(2df,p)
1033.8 22.47 Cs Cs MP2=FULL/6-311G**
1016.3 22.09 Cs Cs MP2=FULL/TZVP
1051.3 22.86 Cs Cs MP2/6-31G**
1047.4 22.77 Cs Cs MP2/6-31+G**
1112.2 24.18 Cs Cs MP2/cc-pVDZ
992.8 21.58 Cs Cs MP2/cc-pVTZ
1109.7 24.12 Cs Cs MP2/aug-cc-pVDZ
996.5 21.66 Cs Cs MP2/aug-cc-pVTZ
968.8 21.06 Cs Cs MP2/6-31G(2df,p)
1047.9 22.78 Cs Cs MP2/6-311G**
1026.4 22.31 Cs Cs MP2/TZVP
867.0 18.85 Cs Cs MP4/6-31G*
951.0 20.67 Cs Cs MP4/cc-pVDZ
786.3 17.09 Cs Cs MP4/cc-pVTZ
928.9 20.19 Cs Cs MP4/aug-cc-pVDZ
777.9 16.91 Cs Cs MP4/aug-cc-pVTZ
883.5 19.21 Cs Cs MP4/6-311G**
854.1 18.57 Cs Cs MP4/TZVP
735.5 15.99 Cs Cs QCISD/6-31G*
758.9 16.50 Cs Cs QCISD/6-31G**
745.4 16.20 Cs Cs QCISD/6-31+G**
817.1 17.76 Cs Cs QCISD/cc-pVDZ
630.4 13.70 Cs Cs QCISD/cc-pVTZ
728.3 15.83 Cs Cs QCISD/6-311G*
787.3 17.11 Cs Cs QCISD/aug-cc-pVDZ
627.8 13.65 Cs Cs QCISD/aug-cc-pVTZ
623.7 13.56 Cs Cs QCISD/6-31G(2df,p)
717.8 15.61 Cs Cs QCISD/6-311G**
696.9 15.15 Cs Cs QCISD/TZVP
824.4 17.92 Cs Cs CCD/6-31G*
843.4 18.33 Cs Cs CCD/6-31G**
832.2 18.09 Cs Cs CCD/6-31+G**
896.7 19.49 Cs Cs CCD/cc-pVDZ
746.4 16.23 Cs Cs CCD/cc-pVTZ
833.4 18.12 Cs Cs CCD/6-311G*
886.1 19.26 Cs Cs CCD/aug-cc-pVDZ
746.5 16.23 Cs Cs CCD/aug-cc-pVTZ
725.3 15.77 Cs Cs CCD/6-31G(2df,p)
830.8 18.06 Cs Cs CCD/6-311G**
805.1 17.50 Cs Cs CCD/TZVP
417.4 9.07 Cs Cs B3LYP/6-31G*
394.0 8.56 Cs Cs B3LYP/6-31G**
357.5 7.77 Cs Cs B3LYP/6-31+G**
347.5 7.55 Cs Cs B3LYP/cc-pVDZ
258.7 5.62 Cs Cs B3LYP/cc-pVTZ
343.8 7.47 Cs Cs B3LYP/6-311G*
354.3 7.70 Cs Cs B3LYP/aug-cc-pVDZ
260.6 5.66 Cs Cs B3LYP/aug-cc-pVTZ
265.7 5.78 Cs Cs B3LYP/6-31G(2df,p)
243.2 5.29 Cs Cs B3LYP/6-311G**
257.1 5.59 Cs Cs B3LYP/TZVP
1247.5 27.12 Cs Cs ROHF/6-31G*
1241.2 26.98 Cs Cs ROHF/6-31G**
1244.9 27.06 Cs Cs ROHF/6-31+G**
1268.7 27.58 Cs Cs ROHF/cc-pVDZ
1202.3 26.14 Cs Cs ROHF/cc-pVTZ
1235.8 26.86 Cs Cs ROHF/6-311G*
1261.4 27.42 Cs Cs ROHF/aug-cc-pVDZ
1203.4 26.16 Cs Cs ROHF/aug-cc-pVTZ
1223.7 26.60 Cs Cs ROHF/6-311G**
1206.0 26.22 Cs Cs ROHF/TZVP
748.9 16.28 Cs Cs QCISD(T)/6-31G*
828.6 18.01 Cs Cs QCISD(T)/cc-pVDZ
632.3 13.74 Cs Cs QCISD(T)/cc-pVTZ
804.8 17.49 Cs Cs QCISD(T)/aug-cc-pVDZ
628.2 13.66 Cs Cs QCISD(T)/aug-cc-pVTZ
710.6 15.45 Cs Cs QCISD(T)/TZVP
745.2 16.20 Cs Cs CCSD/6-31G*
818.6 17.80 Cs Cs CCSD/cc-pVDZ
632.2 13.74 Cs Cs CCSD/cc-pVTZ
797.1 17.33 Cs Cs CCSD/aug-cc-pVDZ
629.8 13.69 Cs Cs CCSD/aug-cc-pVTZ
705.8 15.34 Cs Cs CCSD/TZVP
749.1 16.28 Cs Cs CCSD(T)/6-31G*
823.8 17.91 Cs Cs CCSD(T)/cc-pVDZ
627.9 13.65 Cs Cs CCSD(T)/cc-pVTZ
802.0 17.43 Cs Cs CCSD(T)/aug-cc-pVDZ
625.3 13.59 Cs Cs CCSD(T)/aug-cc-pVTZ
713.1 15.50 Cs Cs CCSD(T)/TZVP
423.1 9.20 Cs Cs BLYP/6-31G*
396.7 8.62 Cs Cs BLYP/6-31G**
352.8 7.67 Cs Cs BLYP/6-31+G**
331.7 7.21 Cs Cs BLYP/cc-pVDZ
258.6 5.62 Cs Cs BLYP/cc-pVTZ
336.1 7.31 Cs Cs BLYP/6-311G*
277.5 6.03 Cs Cs BLYP/6-31G(2df,p)
234.5 5.10 Cs Cs BLYP/6-311G**
253.3 5.51 Cs Cs BLYP/TZVP
788.4 17.14 Cs Cs CID/6-31G*
792.0 17.22 Cs Cs CID/6-311G*
731.0 15.89 Cs Cs CISD/6-31G*
732.0 15.91 Cs Cs CISD/6-311G*
462.3 10.05 Cs Cs B3PW91/6-31G*
437.9 9.52 Cs Cs B3PW91/6-31G**
416.7 9.06 Cs Cs B3PW91/6-31+G**
414.9 9.02 Cs Cs B3PW91/cc-pVDZ
334.3 7.27 Cs Cs B3PW91/cc-pVTZ
421.2 9.16 Cs Cs B3PW91/6-311G*
328.4 7.14 Cs Cs B3PW91/6-31G(2df,p)
340.3 7.40 Cs Cs B3PW91/6-311G**
338.7 7.36 Cs Cs B3PW91/TZVP
473.0 10.28 Cs Cs mPW1PW91/6-31G*
449.9 9.78 Cs Cs mPW1PW91/6-31G**
422.4 9.18 Cs Cs mPW1PW91/6-31+G**
434.3 9.44 Cs Cs mPW1PW91/cc-pVDZ
351.6 7.64 Cs Cs mPW1PW91/cc-pVTZ
439.4 9.55 Cs Cs mPW1PW91/6-311G*
445.6 9.69 Cs Cs mPW1PW91/aug-cc-pVDZ
350.7 7.62 Cs Cs mPW1PW91/aug-cc-pVTZ
345.9 7.52 Cs Cs mPW1PW91/6-31G(2df,p)
363.5 7.90 Cs Cs mPW1PW91/6-311G**
360.8 7.84 Cs Cs mPW1PW91/TZVP
856.2 18.61 Cs Cs MP4=FULL/6-31G*
938.6 20.40 Cs Cs MP4=FULL/cc-pVDZ
700.2 15.22 Cs Cs MP4=FULL/cc-pVTZ
911.6 19.82 Cs Cs MP4=FULL/aug-cc-pVDZ
690.1 15.00 Cs Cs MP4=FULL/aug-cc-pVTZ
864.9 18.80 Cs Cs MP4=FULL/6-311G**
235.5 5.12 Cs Cs LSDA/6-31G*
192.1 4.18 Cs Cs LSDA/6-31G**
144.0 3.13 Cs Cs LSDA/6-31+G**
100.7 2.19 Cs Cs LSDA/6-311G*
135.6 2.95 Cs Cs LSDA/aug-cc-pVDZ
800.8 17.41 Cs Cs ROMP2/6-31G*
827.2 17.98 Cs Cs ROMP2/6-31G**
775.3 16.85 Cs Cs ROMP2/6-31+G**
863.6 18.77 Cs Cs ROMP2/cc-pVDZ
740.6 16.10 Cs Cs ROMP2/6-311G*
792.7 17.23 Cs Cs ROMP2/aug-cc-pVDZ
729.0 15.85 Cs Cs ROMP2/6-311G**
702.0 15.26 Cs Cs ROMP2/TZVP
235.5 5.12 Cs Cs SVWN/6-31G*
192.1 4.18 Cs Cs SVWN/6-31G**
144.0 3.13 Cs Cs SVWN/6-31+G**
100.7 2.19 Cs Cs SVWN/6-311G*
135.6 2.95 Cs Cs SVWN/aug-cc-pVDZ
462.3 10.05 Cs Cs PBE1PBE/6-31G*
462.3 10.05 Cs Cs PBE1PBE/6-31G**
417.1 9.07 Cs Cs PBE1PBE/6-31+G**
419.1 9.11 Cs Cs PBE1PBE/cc-pVDZ
341.2 7.42 Cs Cs PBE1PBE/cc-pVTZ
428.1 9.31 Cs Cs PBE1PBE/6-311G*
435.5 9.47 Cs Cs PBE1PBE/aug-cc-pVDZ
340.9 7.41 Cs Cs PBE1PBE/aug-cc-pVTZ
335.9 7.30 Cs Cs PBE1PBE/6-31G(2df,p)
349.0 7.59 Cs Cs PBE1PBE/6-311G**
344.7 7.49 Cs Cs PBE1PBE/TZVP
401.0 8.72 Cs Cs B1B95/6-31G*
401.0 8.72 Cs Cs B1B95/6-31G**
342.8 7.45 Cs Cs B1B95/cc-pVDZ
248.2 5.40 Cs Cs B1B95/cc-pVTZ
354.7 7.71 Cs Cs B1B95/6-311G*
350.1 7.61 Cs Cs B1B95/aug-cc-pVDZ
252.1 5.48 Cs Cs B1B95/aug-cc-pVTZ
239.7 5.21 Cs Cs B1B95/6-31G(2df,p)
254.3 5.53 Cs Cs B1B95/6-311G**
254.7 5.54 Cs Cs B1B95/TZVP
641.6 13.95 Cs Cs B2PLYP/6-31G*
637.1 13.85 Cs Cs B2PLYP/6-31G**
616.2 13.39 Cs Cs B2PLYP/6-31+G**
650.1 14.13 Cs Cs B2PLYP/cc-pVDZ
512.7 11.15 Cs Cs B2PLYP/cc-pVTZ
605.6 13.17 Cs Cs B2PLYP/6-311G*
625.6 13.60 Cs Cs B2PLYP/aug-cc-pVDZ
511.5 11.12 Cs Cs B2PLYP/aug-cc-pVTZ
507.2 11.03 Cs Cs B2PLYP/6-31G(2df,p)
554.1 12.05 Cs Cs B2PLYP/6-311G**
543.2 11.81 Cs Cs B2PLYP/TZVP
456.6 9.93 Cs Cs HSEh1PBE/6-31G*
434.6 9.45 Cs Cs HSEh1PBE/6-31G**
412.1 8.96 Cs Cs HSEh1PBE/6-31+G**
419.1 9.11 Cs Cs HSEh1PBE/cc-pVDZ
330.3 7.18 Cs Cs HSEh1PBE/cc-pVTZ
421.6 9.17 Cs Cs HSEh1PBE/6-311G*
429.0 9.33 Cs Cs HSEh1PBE/aug-cc-pVDZ
330.6 7.19 Cs Cs HSEh1PBE/aug-cc-pVTZ
325.5 7.08 Cs Cs HSEh1PBE/6-31G(2df,p)
341.1 7.42 Cs Cs HSEh1PBE/6-311G**
339.0 7.37 Cs Cs HSEh1PBE/TZVP
692.2 15.05 Cs Cs M06-2X/6-31G*
665.6 14.47 Cs Cs M06-2X/6-31G**
681.6 14.82 Cs Cs M06-2X/cc-pVDZ
665.1 14.46 Cs Cs M06-2X/6-311G*
656.4 14.27 Cs Cs M06-2X/aug-cc-pVDZ
638.3 13.88 Cs Cs B2PLYP=FULL/6-31G*
633.5 13.77 Cs Cs B2PLYP=FULL/6-31G**
612.2 13.31 Cs Cs B2PLYP=FULL/6-31+G**
646.5 14.05 Cs Cs B2PLYP=FULL/cc-pVDZ
489.6 10.64 Cs Cs B2PLYP=FULL/cc-pVTZ
601.8 13.08 Cs Cs B2PLYP=FULL/6-311G*
620.7 13.49 Cs Cs B2PLYP=FULL/aug-cc-pVDZ
484.0 10.52 Cs Cs B2PLYP=FULL/aug-cc-pVTZ
496.4 10.79 Cs Cs B2PLYP=FULL/6-31G(2df,p)
546.3 11.88 Cs Cs B2PLYP=FULL/6-311G**
537.8 11.69 Cs Cs B2PLYP=FULL/TZVP
496.8 10.80 Cs Cs wB97X-D/6-31G*
451.0 9.80 Cs Cs wB97X-D/6-31+G**
451.0 9.80 Cs Cs wB97X-D/cc-pVDZ
357.7 7.78 Cs Cs wB97X-D/cc-pVTZ
359.6 7.82 Cs Cs wB97X-D/aug-cc-pVTZ
350.9 7.63 Cs Cs wB97X-D/6-311G**
363.5 7.90 Cs Cs wB97X-D/TZVP
441.9 9.61 Cs Cs PBEPBE/6-31G*
416.3 9.05 Cs Cs PBEPBE/6-31G**
379.5 8.25 Cs Cs PBEPBE/6-31+G**
371.9 8.08 Cs Cs PBEPBE/cc-pVDZ
302.0 6.56 Cs Cs PBEPBE/cc-pVTZ
390.7 8.49 Cs Cs PBEPBE/6-311G*
397.5 8.64 Cs Cs PBEPBE/aug-cc-pVDZ
294.4 6.40 Cs Cs PBEPBE/aug-cc-pVTZ
307.7 6.69 Cs Cs PBEPBE/6-31G(2df,p)
301.4 6.55 Cs Cs PBEPBE/6-311G**
306.5 6.66 Cs Cs PBEPBE/TZVP
833.9 18.13 Cs Cs MP3/6-31G*
838.8 18.24 Cs Cs MP3/6-31+G**
906.6 19.71 Cs Cs MP3/cc-pVDZ
745.6 16.21 Cs Cs MP3/cc-pVTZ
808.0 17.57 Cs Cs MP3/TZVP
734.3 15.96 Cs Cs CCSD(T)=FULL/6-31G*
811.6 17.64 Cs Cs CCSD(T)=FULL/cc-pVDZ
551.1 11.98 Cs Cs CCSD(T)=FULL/cc-pVTZ
787.8 17.13 Cs Cs CCSD(T)=FULL/aug-cc-pVDZ
531.5 11.56 Cs Cs CCSD(T)=FULL/aug-cc-pVTZ
699.4 15.20 Cs Cs CCSD(T)=FULL/TZVP
733.9 15.95 Cs Cs CCSD=FULL/6-31G*
805.7 17.51 Cs Cs CCSD=FULL/cc-pVDZ
561.5 12.21 Cs Cs CCSD=FULL/cc-pVTZ
782.7 17.01 Cs Cs CCSD=FULL/aug-cc-pVDZ
550.5 11.97 Cs Cs CCSD=FULL/aug-cc-pVTZ
693.9 15.08 Cs Cs CCSD=FULL/TZVP
748.3 16.27 Cs Cs QCISD(TQ)/6-31G*
752.5 16.36 Cs Cs QCISD(TQ)/6-31+G**
831.1 18.07 Cs Cs QCISD(TQ)/cc-pVDZ
620.1 13.48 Cs Cs QCISD(TQ)/cc-pVTZ
800.5 17.40 Cs Cs QCISD(TQ)/aug-cc-pVDZ
413.6 8.99 Cs Cs B3LYPultrafine/6-31G*
389.8 8.47 Cs Cs B3LYPultrafine/6-31G**
352.2 7.66 Cs Cs B3LYPultrafine/6-31+G**
346.3 7.53 Cs Cs B3LYPultrafine/cc-pVDZ
253.9 5.52 Cs Cs B3LYPultrafine/cc-pVTZ
338.1 7.35 Cs Cs B3LYPultrafine/6-311G*
358.9 7.80 Cs Cs B3LYPultrafine/aug-cc-pVDZ
255.5 5.55 Cs Cs B3LYPultrafine/aug-cc-pVTZ
254.6 5.53 Cs Cs B3LYPultrafine/TZVP
443.9 9.65 Cs Cs PBEPBEultrafine/6-31G*
417.1 9.07 Cs Cs PBEPBEultrafine/6-31G**
383.0 8.33 Cs Cs PBEPBEultrafine/6-31+G**
373.2 8.11 Cs Cs PBEPBEultrafine/cc-pVDZ
299.7 6.52 Cs Cs PBEPBEultrafine/cc-pVTZ
392.9 8.54 Cs Cs PBEPBEultrafine/6-311G*
393.1 8.55 Cs Cs PBEPBEultrafine/aug-cc-pVDZ
294.6 6.40 Cs Cs PBEPBEultrafine/aug-cc-pVTZ
304.8 6.63 Cs Cs PBEPBEultrafine/TZVP
742.2 16.13 Cs Cs QCISD(T)=FULL/6-31G*
740.0 16.09 Cs Cs QCISD(T)=FULL/6-31+G**
814.1 17.70 Cs Cs QCISD(T)=FULL/cc-pVDZ
553.9 12.04 Cs Cs QCISD(T)=FULL/cc-pVTZ
790.6 17.19 Cs Cs QCISD(T)=FULL/aug-cc-pVDZ
537.3 11.68 Cs Cs QCISD(T)=FULL/aug-cc-pVTZ
824.5 17.92 Cs Cs MP3=FULL/6-31G*
828.7 18.02 Cs Cs MP3=FULL/6-31+G**
893.7 19.43 Cs Cs MP3=FULL/cc-pVDZ
663.6 14.43 Cs Cs MP3=FULL/cc-pVTZ
796.6 17.32 Cs Cs MP3=FULL/TZVP
510.0 11.09 Cs Cs TPSSh/6-31G*
492.2 10.70 Cs Cs TPSSh/6-31G**
467.9 10.17 Cs Cs TPSSh/6-31+G**
485.3 10.55 Cs Cs TPSSh/cc-pVDZ
402.9 8.76 Cs Cs TPSSh/cc-pVTZ
477.8 10.39 Cs Cs TPSSh/6-311G*
489.3 10.64 Cs Cs TPSSh/aug-cc-pVDZ
402.6 8.75 Cs Cs TPSSh/aug-cc-pVTZ
403.1 8.76 Cs Cs TPSSh/TZVP
740.9 16.11 Cs Cs QCISD(TQ)=FULL/6-31G*
740.0 16.09 Cs Cs QCISD(TQ)=FULL/6-31+G**
819.2 17.81 Cs Cs QCISD(TQ)=FULL/cc-pVDZ
548.9 11.93 Cs Cs QCISD(TQ)=FULL/cc-pVTZ
789.8 17.17 Cs Cs QCISD(TQ)=FULL/aug-cc-pVDZ
450.2 9.79 Cs Cs B97D3/6-31G*
393.9 8.56 Cs Cs B97D3/6-31+G**
297.5 6.47 Cs Cs B97D3/cc-pVTZ
304.7 6.62 Cs Cs B97D3/6-311+G(3df,2p)
302.8 6.58 Cs Cs B97D3/aug-cc-pVTZ
315.3 6.85 Cs Cs B97D3/6-311G**
SpeciesNamePMIpoint groupmethod/basis
ExperimentTheoryRatioExperimentTheory
HNCS Isothiocyanic acid 2765.2 941.2 0.34 Cs Cs HF/TZVP
FO Oxygen monofluoride 15.9 396.4 24.90 C∞v C∞v HF/6-311G*
ClOOCl Dichlorine dioxide 1909585.4 3885882.4 2.03 C2 C2 BLYP/6-311G*
3885882.4 2.03 C2 C2 BLYP/6-311G**
Ar2 Argon dimer 282.1 582.7 2.07 D∞h D∞h HF/cc-pVQZ
582.7 2.07 D∞h D∞h HF/aug-cc-pVQZ
590.1 2.09 D∞h D∞h B3LYP/cc-pVQZ
741.3 2.63 D∞h D∞h B3LYP/aug-cc-pVQZ
936.6 3.32 D∞h D∞h BLYP/6-31+G**
700.9 2.48 D∞h D∞h B3PW91/6-31+G**
748.4 2.65 D∞h D∞h B3PW91/cc-pVDZ
717.3 2.54 D∞h D∞h B3PW91/cc-pVTZ
712.3 2.52 D∞h D∞h B3PW91/6-311G*
895.9 3.18 D∞h D∞h B3PW91/aug-cc-pVTZ
712.3 2.52 D∞h D∞h B3PW91/6-311G**
732.7 2.60 D∞h D∞h B3PW91/TZVP
649.0 2.30 D∞h D∞h B3LYPultrafine/6-31+G**
764.8 2.71 D∞h D∞h B3LYPultrafine/TZVP
640.3 2.27 D∞h D∞h B2PLYP=FULLultrafine/6-311G*
660.9 2.34 D∞h D∞h B2PLYP=FULLultrafine/6-311G**
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
TiO2 Titanium dioxide 75482.9 188109.4 2.49 C2v C2v MP4/6-31G*
177369.7 2.35 C2v C2v MP4/6-311G**
187663.5 2.49 C2v C2v MP4=FULL/6-31G*
432499.0 5.73 C2v C2v MP4=FULL/cc-pVDZ
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**
81.9 2.96 D∞h D∞h MP2/6-31+G**
81.0 2.92 D∞h D∞h MP2/cc-pVDZ
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
FO2 Dioxygen monofluoride 18541.2 112394.3 6.06 Cs Cs HF/6-311G*
133667.2 7.21 Cs Cs HF/TZVP
97539.5 5.26 Cs Cs MP4/cc-pVTZ
46387.8 2.50 Cs Cs QCISD/6-311G*
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
Na2 Sodium diatomic 109.0 43.9 0.40 D∞h D∞h MP4=FULL/aug-cc-pVQZ
44.0 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**
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
HCCO ketenyl radical 885.2 45.9 0.05 C∞v C∞v HF/6-31G**
46.0 0.05 C∞v C∞v HF/6-31+G**
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*
94727.8 0.49 C2h C2h HSEh1PBE/6-31+G**
81664.9 0.42 C2h C2h M06-2X/6-31G*
89436.5 0.46 C2h C2h wB97X-D/6-31G*
86553.2 0.45 C2h C2h wB97X-D/6-31+G**
86553.2 0.45 C2h C2h wB97X-D/cc-pVDZ
88976.0 0.46 C2h C2h wB97X-D/cc-pVTZ
86734.1 0.45 C2h C2h wB97X-D/aug-cc-pVTZ
92736.7 0.48 C2h C2h wB97X-D/6-311G**
88611.6 0.46 C2h C2h wB97X-D/TZVP
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**
SpeciesNamePMIpoint groupmethod/basis
ExperimentTheoryRatioExperimentTheory
CaC Calcium monocarbide 48.9 256.9 5.25 C∞v C∞v ROHF/6-31G*
256.9 5.25 C∞v C∞v ROHF/6-31G**
102.0 2.09 C∞v C∞v ROHF/6-311G*
102.0 2.09 C∞v C∞v ROHF/6-311G**
129.9 2.66 C∞v C∞v ROHF/TZVP
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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