the benchmarks; how to run the models; what it means for chemistry and Rowan
Perhaps a comparison should be done with transition metals sets (like MOBH35) and barrier height benchmark(like BH9)?
Agreed! We hope to do more comprehensive benchmarking in the future. I have some unpublished results suggesting that organometallic redox potentials are well-predicted.
Perhaps a comparison should be done with transition metals sets (like MOBH35) and barrier height benchmark(like BH9)?
Agreed! We hope to do more comprehensive benchmarking in the future. I have some unpublished results suggesting that organometallic redox potentials are well-predicted.