Accurate prediction of pressure and temperature <i>T</i>_1/2 variation in solid state spin crossover by <i>ab initio</i> methods: the [Co^II(dpzca)₂] case

Abstract

First accurate ab initio prediction of spin crossover (SCO) T 1/2 is achieved, for thermal and pressure-active crystalline [Co II (dpzca) 2 ]. The T 1/2 is reproduced with extremely low error, &lt;10 K, up to a pressure of 2100 bar.