! 6-31+G* EMSL Basis Set Exchange Library 2/22/19 4:07 PM ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca: . ! 6-31+G* Split Valence + Polarization Basis ! ------------------------------------------ ! Elements Contraction References ! H : (4s) -> [2s] P.C. Hariharan and J.A. Pople, Theoret. ! He : (4s) -> [2s] Chimica Acta 28, 213 (1973). ! Li - Ne: (11s,5p,1d) -> [4s,3p,1d] ! Na - Ar: (16s,10p,1d)-> [4s,3p,1d] M.M. Francl, W.J. Petro, W.J. Hehre, J.S. ! Binkley, M.S. Gordon, D.J. DeFrees and J.A. ! Pople, J. Chem. Phys. 77, 3654 (1982) ! Note: He and Ne are unpublished basis sets ! taken from the Gaussian program. ! Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem. ! 4, 294 (1983). R. Krishnam, J.S. Binkley, R. Seeger, J.A. ! Pople, J. Chem. Phys. 72, 650 (1980). P.M.W. Gill, B.G. ! Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett. ! 197, 499 (1992). ! 6-31+G* Atomic Energies ! ROHF ! State UHF (noneq) ROHF (noneq) ROHF(equiv) HF Limit (equiv) ! ----- ---------- ----------- ----------- --------- ! H 2-S -0.498233 -0.498233 -0.498233 -0.50000 ! He 1-S -2.86168 ! Li 2-S -7.43273 ! Be 1-S -14.57302 ! B 2-P -24.52906 ! C 3-P -37.683746 -37.68862 ! N 4-S -54.40094 ! O 3-P -74.80940 ! F 2-P -99.40935 ! Ne 1-S -128.483910 -128.483910 -128.483910 -128.54710 ! MP2(noneq) MP2(noneq) MP4(noneq) QCISD(noneq) QCISD(T)(noneq) ! State No core Froz. core Froz. core Froz. core Froz. core ! ----- ---------- ---------- ---------- -------------- -------------- ! H 2-S -0.498233 -0.498233 -0.498233 -0.498233 -0.498233 ! He 1-S ! Li 2-S ! Be 1-S ! B 2-P ! C 3-P -37.736612 ! N 4-S ! O 3-P ! F 2-P ! Ne 1-S -128.640884 ! UCCSD(noneq) UCCSD(T)(noneq) ! State No core Froz. core ! ----- -------------- -------------- ! H 2-S -0.498233 -0.498233 ! C 3-P -37.755631 -37.756669 ! Ne 1-S -128.642365 -128.644705 ! Note: This basis set uses 6-component d functions. ! **** H 0 S 3 1.00 18.7311370 0.03349460 2.8253937 0.23472695 0.6401217 0.81375733 S 1 1.00 0.1612778 1.0000000 **** C 0 S 6 1.00 3047.5249000 0.0018347 457.3695100 0.0140373 103.9486900 0.0688426 29.2101550 0.2321844 9.2866630 0.4679413 3.1639270 0.3623120 SP 3 1.00 7.8682724 -0.1193324 0.0689991 1.8812885 -0.1608542 0.3164240 0.5442493 1.1434564 0.7443083 SP 1 1.00 0.1687144 1.0000000 1.0000000 SP 1 1.00 0.0438000 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** O 0 S 6 1.00 5484.6717000 0.0018311 825.2349500 0.0139501 188.0469600 0.0684451 52.9645000 0.2327143 16.8975700 0.4701930 5.7996353 0.3585209 SP 3 1.00 15.5396160 -0.1107775 0.0708743 3.5999336 -0.1480263 0.3397528 1.0137618 1.1307670 0.7271586 SP 1 1.00 0.2700058 1.0000000 1.0000000 SP 1 1.00 0.0845000 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 ****