The present study illustrates the stability of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)] linkage isomers by the use of MPW1PW91 quantum method in the gas and solution phases. Our results reveal that the [CpFe(CO)2(NCS)] isomer is more stable than the [CpFe(CO)2(SCN)] isomer. ...