Xiaorui Dong

Charge Imbalance for a case in Resonance Structure Generation

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`CCC(CC=C(N)[O])C(=[NH2+])[O-]` When generating resonance structures for this molecule, there are 12 entries, while RMG predicts 6 entries. The extra 6 entries are molecules with +1 charge. Need to check how...

There are difficulties in parsing gaussian logs of composite method (cbs-qb3, gn, wn): 1. Doesn't recognize syntax like cbs-qb3(sp) or g4(noopt). 2. Several sp energies are calculated in the job...

In some situations, a reaction can undergo a completely different TS to generate the exact same product. E.g., Same family but different template [C*H2] + CC = CC*C or C*CC....

RDMC supports generating molecules from XYZ or smiles. However, neither of them provides the multiplicity of the molecule. And RDKit and Openbabel often result in overestimating the multiplicity (e.g., making...

`[N]1N=NN=C1C2C=CC([N+](=O)[O-])=CC=2` and `N1=NN=NC1=C1[CH]C=C([N+](=O)[O-])C=C1` are resonance structures, with the first having the radical site on the N ring and the second having the radial site on the benzene ring.  ...