Gaussian Basis Sets for Use in Correlated Molecular Calculations. VII. Valence, Core-Valence, and Scalar Relativistic Basis Sets for Li, Be, Na, and Mg

Brian P. Prascher,[†] David E. Woon,[§] Kirk A. Peterson,[*,‡ ][‡ ]Thom H. Dunning, Jr.,§ and Angela K. Wilson[*,†]

Center for Advanced Scientific Computing and Modeling (CASCaM), Department of Chemistry, University of North Texas, 1155 Union Circle #305070, Denton, Texas 76203-5070; Department of Chemistry, Washington State University, Pullman, Washington 99164-4630; and University of Illinois at Urbana-Champaign, Urbana, Illinois 61801

SUPPLEMENTAL MATERIAL

TABLE S1. CCSD(T) atomization energies (De in kcal/mol) of some s-block molecules, computed at various basis set levels.

Basisa / Li2 / LiF / BeO / BeF / Na2 / NaF / MgO / MgF / BeH2 / BeF2 / MgH2 / MgF2
cc-pVDZ / 22.47 / 122.83 / 83.22 / 118.75 / 15.87 / 98.56 / 43.13 / 92.09 / 137.99 / 273.93 / 96.81 / 219.88
cc-pVTZ / 23.76 / 132.23 / 97.97 / 131.38 / 16.68 / 108.31 / 54.56 / 102.26 / 144.44 / 297.64 / 103.88 / 239.59
cc-pVQZ / 24.04 / 136.43 / 102.85 / 134.85 / 16.77 / 112.16 / 59.19 / 106.43 / 146.42 / 304.09 / 105.44 / 247.36
cc-pV5Z / 24.08 / 137.45 / 104.56 / 135.73 / 16.81 / 113.77 / 60.67 / 107.58 / 146.80 / 305.74 / 105.82 / 249.30
aug-cc-pVDZ / 22.66 / 130.69 / 87.24 / 123.85 / 15.96 / 109.52 / 51.91 / 102.24 / 140.00 / 283.88 / 100.30 / 239.19
aug-cc-pVTZ / 23.82 / 134.86 / 100.20 / 132.70 / 16.70 / 112.23 / 58.20 / 105.42 / 145.11 / 300.33 / 104.72 / 245.08
aug-cc-pVQZ / 24.05 / 137.37 / 103.98 / 135.43 / 16.77 / 113.83 / 60.56 / 107.59 / 146.55 / 305.28 / 105.66 / 249.27
aug-cc-pV5Z / 24.08 / 137.84 / 104.98 / 135.95 / 16.82 / 114.35 / 61.21 / 108.03 / 146.86 / 306.17 / 105.92 / 250.08
cc-pCVDZ / 23.32 / 123.85 / 84.45 / 119.36 / 16.65 / 98.35 / 41.67 / 90.52 / 138.44 / 275.19 / 96.07 / 216.98
cc-pCVTZ / 23.98 / 133.28 / 99.60 / 132.70 / 17.36 / 108.24 / 54.41 / 101.28 / 145.26 / 299.93 / 103.39 / 238.48
cc-pCVQZ / 24.22 / 137.45 / 104.49 / 135.96 / 17.12 / 112.46 / 59.07 / 105.40 / 147.25 / 305.90 / 104.46 / 245.98
cc-pCV5Z / 24.27 / 138.54 / 106.22 / 136.88 / 17.36 / 114.04 / 60.58 / 106.60 / 147.66 / 307.66 / 104.68 / 248.11
cc-pwCVDZ / 23.36 / 125.91 / 85.73 / 120.10 / 16.79 / 99.09 / 42.26 / 90.31 / 138.74 / 276.16 / 95.49 / 216.69
cc-pwCVTZ / 24.07 / 134.85 / 100.99 / 133.97 / 17.22 / 108.71 / 54.97 / 101.65 / 145.87 / 302.10 / 103.05 / 239.18
cc-pwCVQZ / 24.25 / 137.85 / 104.86 / 136.21 / 17.16 / 112.70 / 59.17 / 105.41 / 147.35 / 306.31 / 104.28 / 246.04
cc-pwCV5Z / 24.29 / 138.73 / 106.39 / 137.00 / 17.17 / 114.10 / 60.63 / 106.62 / 147.71 / 307.87 / 104.63 / 248.18
aug-cc-pCVDZ / 23.42 / 131.97 / 88.59 / 125.00 / 16.95 / 109.88 / 51.49 / 101.87 / 140.79 / 286.62 / 100.49 / 238.62
aug-cc-pCVTZ / 24.06 / 135.92 / 101.36 / 133.54 / 17.51 / 112.56 / 58.41 / 104.78 / 145.72 / 301.60 / 104.56 / 244.54
aug-cc-pCVQZ / 24.23 / 138.38 / 105.53 / 136.49 / 17.18 / 114.12 / 60.69 / 106.78 / 147.39 / 306.98 / 104.79 / 248.29
aug-cc-pCV5Z / 24.28 / 138.95 / 106.61 / 137.09 / 17.51 / 114.75 / 61.28 / 107.15 / 147.73 / 308.06 / 104.86 / 249.10
aug-cc-pwCVDZ / 23.45 / 132.57 / 89.60 / 125.86 / 17.15 / 110.03 / 51.84 / 101.51 / 140.78 / 287.49 / 99.61 / 237.95
aug-cc-pwCVTZ / 24.12 / 136.70 / 102.47 / 134.47 / 17.34 / 112.58 / 58.71 / 104.96 / 146.25 / 303.13 / 104.30 / 244.87
aug-cc-pwCVQZ / 24.26 / 138.59 / 105.83 / 136.66 / 17.20 / 114.22 / 60.68 / 106.68 / 147.47 / 307.23 / 104.58 / 248.20
aug-cc-pwCV5Z / 24.29 / 139.05 / 106.75 / 137.18 / 17.21 / 114.68 / 61.29 / 107.14 / 147.77 / 308.21 / 104.83 / 249.13
  1. The tight d basis sets have been used on Na and Mg. Only the ns and np electrons are correlated in the cc-pVnZ and aug-cc-pVnZ calculations, while the (n-1)s and (n-1)p electrons are correlated in addition to the ns and np electrons in the rest of the calculations.

TABLE S2. CCSD(T) enthalpies of formation at 298.15 K (kcal/mol) of some s-block molecules, computed at various basis set levels. The enthalpy correction for 298.15 K (Hcorr) was computed at the cc-pVTZ level of theory from the harmonic vibrational frequencies.

Basisa / Li2 / LiF / BeO / BeF / Na2 / NaF / MgO / MgF / BeH2 / BeF2 / MgH2 / MgF2
cc-pVDZ / 53.40 / -64.78 / 56.39 / -20.27 / 34.76 / -53.86 / 52.23 / -37.45 / 57.11 / -152.60 / 51.63 / -145.67
cc-pVTZ / 52.11 / -74.17 / 41.63 / -32.90 / 33.95 / -63.61 / 40.80 / -47.62 / 50.67 / -176.30 / 44.56 / -165.38
cc-pVQZ / 51.84 / -78.38 / 36.75 / -36.36 / 33.86 / -67.45 / 36.17 / -51.79 / 48.69 / -182.76 / 42.99 / -173.16
cc-pV5Z / 51.80 / -79.39 / 35.04 / -37.24 / 33.81 / -69.07 / 34.69 / -52.94 / 48.30 / -184.41 / 42.62 / -175.09
aug-cc-pVDZ / 53.22 / -72.64 / 52.37 / -25.37 / 34.66 / -64.82 / 43.46 / -47.60 / 55.11 / -162.55 / 48.13 / -164.99
aug-cc-pVTZ / 52.05 / -76.80 / 39.40 / -34.22 / 33.92 / -67.53 / 37.17 / -50.77 / 49.99 / -178.99 / 43.72 / -170.87
aug-cc-pVQZ / 51.83 / -79.31 / 35.63 / -36.95 / 33.85 / -69.13 / 34.80 / -52.94 / 48.55 / -183.94 / 42.78 / -175.06
aug-cc-pV5Z / 51.79 / -79.78 / 34.63 / -37.46 / 33.81 / -69.65 / 34.15 / -53.38 / 48.24 / -184.84 / 42.51 / -175.87
cc-pCVDZ / 52.55 / -65.79 / 55.16 / -20.88 / 33.98 / -53.65 / 53.69 / -35.88 / 56.67 / -153.85 / 52.37 / -142.77
cc-pCVTZ / 51.90 / -75.23 / 40.00 / -34.22 / 33.27 / -63.54 / 40.95 / -46.64 / 49.84 / -178.60 / 45.05 / -164.27
cc-pCVQZ / 51.66 / -79.39 / 35.11 / -37.48 / 33.50 / -67.76 / 36.29 / -50.76 / 47.85 / -184.57 / 43.97 / -171.77
cc-pCV5Z / 51.61 / -80.48 / 33.39 / -38.40 / 33.27 / -69.34 / 34.78 / -51.96 / 47.44 / -186.33 / 43.76 / -173.91
cc-pwCVDZ / 52.51 / -67.85 / 53.87 / -21.62 / 33.83 / -54.38 / 53.11 / -35.67 / 56.36 / -154.82 / 52.95 / -142.49
cc-pwCVTZ / 51.80 / -76.79 / 38.62 / -35.49 / 33.40 / -64.01 / 40.39 / -47.01 / 49.24 / -180.77 / 45.38 / -164.98
cc-pwCVQZ / 51.63 / -79.79 / 34.74 / -37.73 / 33.47 / -68.00 / 36.19 / -50.77 / 47.76 / -184.98 / 44.15 / -171.84
cc-pwCV5Z / 51.59 / -80.68 / 33.21 / -38.52 / 33.45 / -69.39 / 34.73 / -51.97 / 47.39 / -186.53 / 43.81 / -173.97
aug-cc-pCVDZ / 52.46 / -73.91 / 51.01 / -26.52 / 33.68 / -65.18 / 43.87 / -47.23 / 54.31 / -165.29 / 47.95 / -164.41
aug-cc-pCVTZ / 51.82 / -77.86 / 38.25 / -35.06 / 33.11 / -67.86 / 36.95 / -50.13 / 49.39 / -180.26 / 43.88 / -170.34
aug-cc-pCVQZ / 51.64 / -80.32 / 34.07 / -38.01 / 33.45 / -69.42 / 34.68 / -52.14 / 47.72 / -185.64 / 43.65 / -174.08
aug-cc-pCV5Z / 51.60 / -80.89 / 33.00 / -38.60 / 33.11 / -70.04 / 34.08 / -52.51 / 47.38 / -186.72 / 43.57 / -174.89
aug-cc-pwCVDZ / 52.42 / -74.52 / 50.00 / -27.38 / 33.48 / -65.33 / 43.52 / -46.86 / 54.32 / -166.16 / 48.83 / -163.75
aug-cc-pwCVTZ / 51.75 / -78.64 / 37.14 / -35.99 / 33.28 / -67.88 / 36.65 / -50.32 / 48.85 / -181.79 / 44.14 / -170.66
aug-cc-pwCVQZ / 51.62 / -80.53 / 33.78 / -38.17 / 33.42 / -69.52 / 34.68 / -52.04 / 47.64 / -185.90 / 43.86 / -173.99
aug-cc-pwCV5Z / 51.58 / -80.99 / 32.85 / -38.70 / 33.41 / -69.98 / 34.07 / -52.49 / 47.34 / -186.87 / 43.60 / -174.93
Hcorrb / 2.21 / 2.79 / 3.56 / 3.27 / 2.10 / 2.37 / 2.64 / 2.55 / 9.73 / 6.25 / 7.67 / 3.67
Experimentc / 51.60(72) / -81.5(20) / 32.6(31) / -40.6(19) / 33.96(29) / -69.42(50) / 13.9(60) / -56.6(20) / 30 / -190.3(10) / --- / 173.70(79)
  1. The tight d basis sets have been used on Na and Mg. Only the ns and np electrons are correlated in the cc-pVnZ and aug-cc-pVnZ calculations, while the (n-1)s and (n-1)p electrons are correlated in addition to the ns and np electrons in the rest of the calculations.
  2. Includes the molecular thermal corrections to the translational, rotational, and vibrational energies for 298.15 K (electronic corrections are assumed to be negligible). Atomic thermal corrections were taken from NIST.
  3. Ref. 48. The enthalpy of formation reported by NIST for BeH2 is an estimate in the absence of reliable experimental data. The quoted uncertainty in the last digit is given in parentheses.

[†] University of North Texas.

[§] University of Illinois at Urbana-Champaign.

[*,‡ ]* Authors to whom correspondence should be addressed. Email: ,

[‡ ]‡ Washington State University.

[*,†]