The calculation was carried out at bp86/cc-pVTZ//bp86/6-31g(d). From my readings some studies have reported that bp86 performs better compared to b3lyp but my results showed that bp86 is inferior to b3lyp.
Great... Thank you so much... Your answer really means a lot... I also tried the M06 which has results that is comparable to B3LYP... The metal center of the complex that I am studying is a d5 for the reduced state and d4 for the oxidized. My next step in trying to get a better result is to try removing the HF percent by employing M06-L. Your comments would really be of help to me.
Sorry but can you send me the refs studies have reported that bp86 performs better compared to b3lyp? I am recently in need of these types of refs, many thanks to you! Please send to this email: [email protected], thanks very much, wish you all the best!
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