III.F.1. (I.A.4.) |
List of which calculations are completed at QCISD(TQ) /Def2TZVPP
Species | Name |
---|---|
Al- | Aluminum atom anion |
BH3+ | boron trihydride cation |
BH3+ | boron trihydride cation |
AlH3- | aluminum trihydride anion |
BH4- | borohydride anion |
Si- | Silicon atom anion |
CH2- | methylene anion |
SiH3+ | Silyl cation |
SiH5+ | Silane, protonated |
As- | Arsenic anion |
As+ | Arsenic cation |
NH2+ | Amino cation |
NH2+ | Amino cation |
PH3+ | Phosphine cation |
OH+ | hydoxyl cation |
HS- | mercapto anion |
HS+ | sulfur monohydride cation |
H2O- | water anion |
H2O- | water anion |
H2O+ | water cation |
H3S+ | Sulfonium cation |
HCl+ | hydrogen chloride cation |
H2Cl+ | dihydrogen monochloride cation |
Kr+ | Krypton cation |
ArH+ | Argon hydride cation |
KrH+ | Protonated Krypton |
B2H6+ | Diborane cation |
C2H2+ | acetylene cation |
H2CC- | vinylidene anion |
HCN+ | hydrogen cyanide cation |
HNC+ | hydrogen isocyanide cation |
NNH+ | Dinitrogen monohydride cation |
CH2NH+ | Methanimine cation |
N2H7+ | ammonia ammonium dimer |
CO+ | carbon monoxide cation |
SiSe+ | Silicon Monoselenide cation |
NO- | nitric oxide anion |
NO+ | nitric oxide cation |
SO+ | sulfur monoxide cation |
HCO- | formyl anion |
HNO+ | Nitrosyl hydride cation |
HSO+ | Sulfur Monoxide, S-protonated |
SOH+ | Sulfur Monoxide, protonated |
H2CO- | formaldehyde anion |
H2CO+ | formaldehyde cation |
NH2OH+ | Hydroxylamine cation |
F2+ | flourine diatomic cation |
Cl2+ | chlorine diatomic cation |
HOCl+ | hypochlorous acid cation |
ClFH+ | Chlorine fluoride, F-protonated |
FClH+ | Chlorine fluoride, Cl-protonated |
LiNe+ | Lithium Neon cation |
OClO- | Chlorine dioxide anion |