Index to Examples in Computational Chemistry 2

C0 C1 C2 C3 C4 C5 C6 C7

no carbon

Formula Name Charge Mult. Type of calculation
F1H3O1 H2O - HF complex 0 1 RHF optimization
F1Li1 LiF 0 1 population analysis
H1 hydrogen atom 0 2 isodesmic eq.
H2O1 water 0 1 G2 energies
H2O1 water 0 1 RHF/STO-3G, CHELPG population
H2O1 water 0 1 Becke3LYP/6-31G(d), Merz-Kollman population
H2O1Zn1 H2O - Zn2+complex +2 1 B3LYP/all-electron optimization
H2O1Zn1 H2O - Zn2+complex +2 1 B3LYP/ECP optimization
H2N1 aminyl radical 0 2 ROB2-PLYP/cc-pVTZ sp
H3N1 ammonia 0 1 Becke3LYP/6-31G(d) population
H4N1 ammonium +1 1 Becke3LYP/6-31G(d) population
He2 helium dimer 0 1 RHF, MP2, QCISD, QCISD(T) optimization

C1

Formula Name Charge Mult. Type of calculation
C1H2O1 formaldehyde 0 1 CCSD(T)/6-311+G(d,p) sp
C1H2O1 formaldehyde 0 1 CCSD(T)/6-311+G(d,p) sp
C1H2O1 formaldehyde 0 1 RHF/STO-3G orbitals
C1H2O1 formaldehyde 0 1 RHF/STO-3G orbitals
C1H2O1 formaldehyde 0 1 RHF/STO-3G Mulliken population
C1H2O1 formaldehyde 0 1 RHF/STO-3G NBO population
C1H2O1 formaldehyde 0 1 isodesmic eq.
C1H2O1 formaldehyde 0 1 Becke3LYP/6-31G(d), Onsager in acetonitrile
C1H3 methyl 0 2 isodesmic eq.
C1H3Br1 methyl bromide 0 1 B3LYP/ECP optimization
C1H3Br1 methyl bromide 0 1 MP2/ECP optimization
C1H3Cl1 methyl chloride 0 1 B3LYP/D95 optimization
C1H3Cl1 methyl chloride 0 1 B3LYP/ECP optimization
C1H3Cl1 methyl chloride 0 1 MP2/ECP optimization
C1H3F1 methyl fluoride 0 1 B3LYP/D95 optimization
C1H3I1 methyl iodide 0 1 B3LYP/ECP optimization
C1H3I1 methyl iodide 0 1 MP2/ECP optimization
C1H3N1O1 formamide 0 1 B2-PLYP/cc-pVTZ sp
C1H3O1 methanol-1-yl 0 2 LSDA/6-31G(d) freq
C1H3O1 methanol-1-yl 0 2 UBLYP/6-31G(d) freq
C1H3O1 methanol-1-yl 0 2 UB3LYP/6-31G(d) freq
C1H3O1 methanol-1-yl 0 2 UmPW1K/6-31G(d) freq
C1H3O1 methanol-1-yl 0 2 UB3LYP/6-31G(d) freq, variable grids
C1H3O1 methanol-1-yl 0 2 isodesmic eq.
C1H3S1 methylthiyl 0 2 UB3LYP/6-31G(d) sp
C1H3S1 methylthiyl 0 2 UB3LYP/6-31G(d) sp
C1H4 methane 0 1 isodesmic eq.
C1H4O1 methanol 0 1 isodesmic eq.
C1H6Cl1N1 NH3 + CH3Cl 0 1 Becke3LYP/6-31+G(d), Onsager in acetonitrile

C2

Formula Name Charge Mult. Type of calculation
C2H3O2 acetic acid-2-yl 0 2 UCCSD(T)/RHF/6-31+G(d) sp
C2H3O2 acetic acid-2-yl 0 2 UCCSD(T)/RHF/6-31+G(d) sp
C2H4 ethylene 0 1 isodesmic eq.
C2H4 ethylene 0 1 Becke3LYP/6-31G(d), Pauling bond order
C2H4Cl2 1,2-dichloroethane 0 1 Becke3LYP/6-31G(d), Onsager in acetonitrile
C2H6 ethane 0 1 isodesmic eq.
C2H6O1 ethanol 0 1 isodesmic eq.
C2H6O1 ethanol 0 1 Becke3LYP/6-31G(d), CHELPG population
C2H6O1 ethanol 0 1 B3LYP/6-31G(d), PCM in water

C3

Formula Name Charge Mult. Type of calculation
C3H4N2 imidazole 0 1 Becke3LYP/6-31G(d) MEP
C3H4O1 methylketene 0 1 isodesmic eq.
C3H5 allyl radical 0 2 UB3LYP/6-31G(d) freq
C3H6 propene 0 1 B3LYP/6-31G(d) opt

C4

Formula Name Charge Mult. Type of calculation
C4H4 buta-1-in-3-ene 0 1 isodesmic eq.
C4H6 1,3-butadiene 0 1 Becke3LYP/6-31G(d), Pauling bond order

C5

Formula Name Charge Mult. Type of calculation
C5H8 2-methylbuta-1,3-diene 0 1 isodesmic eq.

C6

Formula Name Charge Mult. Type of calculation
C6H6 benzene 0 1 Becke3LYP/6-31G(d), Pauling bond order
C6Cl8 octachlorohexa-1,3,5-triene 0 1 B3LYP/6-31G(2d) freq
C6Cl8 octachlorohexa-1,3,5-triene 0 1 B3LYP/ECP freq

C7

Formula Name Charge Mult. Type of calculation
C7H8 5-methylhexa-1-in-3,5-diene 0 1 isodesmic eq.