Jan H. Jensen
@janhjensen.bsky.social
Computational chemist at the University of Copenhagen. Editor-in-Chief PeerJ Physical Chemistry. #compchem
it's online, but I don't believe it is public. If it's recorded and made generally available, then I'll post it here.
November 25, 2025 at 1:42 PM
it's online, but I don't believe it is public. If it's recorded and made generally available, then I'll post it here.
Reposted by Jan H. Jensen
Oh, sorry, I made a mistake. I copied the TS3 structure into TS1. The corrected figure should be. As for wB97M-V/def2-TZVPD, its relative energy of TS1 is very close to M06-2X/def2-TZVPP (within <0.1 kcal/mol). I will share the notebook, IRC and data very soon.
November 2, 2025 at 7:38 PM
Oh, sorry, I made a mistake. I copied the TS3 structure into TS1. The corrected figure should be. As for wB97M-V/def2-TZVPD, its relative energy of TS1 is very close to M06-2X/def2-TZVPP (within <0.1 kcal/mol). I will share the notebook, IRC and data very soon.