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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:
- linear versus bent geometry (note the change in point group: C∞v and D∞h are linear)
- second row elements (such as Al through Cl and heavier) may need d functions for a good calculated geometry
The PMI values are displayed in amu Å2 (for linear molecules) or amu3 Å6 for non-linear molecules.
Species | Name | PMI | point group | method/basis | |||
---|---|---|---|---|---|---|---|
Experiment | Theory | Ratio | Experiment | Theory | |||
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** | |||
Species | Name | PMI | point group | method/basis | |||
Experiment | Theory | Ratio | Experiment | Theory | |||
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** | |||
Species | Name | PMI | point group | method/basis | |||
Experiment | Theory | Ratio | Experiment | Theory | |||
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** | |||
Species | Name | PMI | point group | method/basis | |||
Experiment | Theory | Ratio | Experiment | Theory | |||
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 | |||
Species | Name | PMI | point group | method/basis | |||
Experiment | Theory | Ratio | Experiment | Theory | |||
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 | |||
Species | Name | PMI | point group | method/basis | |||
Experiment | Theory | Ratio | Experiment | Theory | |||
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 | |||
Species | Name | PMI | point group | method/basis | |||
Experiment | Theory | Ratio | Experiment | Theory | |||
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** | |||
Species | Name | PMI | point group | method/basis | |||
Experiment | Theory | Ratio | Experiment | Theory | |||
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 |
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