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Optimized geometries for Global Aromatic Ring Currents in Neutral Porphyrin Nanobelts

NIAID Data Ecosystem2026-05-02 收录

卟啉纳米带芳香性

分子几何优化

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https://zenodo.org/record/12744769 数据链接链接失效反馈

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资源简介：

Optimized geometries for Global Aromaticity in Neutral Porphyrin Nanobelts

应用场景：

创建时间：

2024-12-05

杂Diels-Alder反应

分子几何优化

optimized geometries under force of the 2 methyl furan N methyl maleimide DA adducts Proximal enod and proximal exo CoGEF DFT/Uwb97Xd/6-31G(d,p) and CAS(4,4)/6-31G(d,p) EFEI DFT/Uwb97Xd/6-31G(d,p)

NIAID Data Ecosystem90

Supplementary Information – HyDRA challenge

自由能预测

分子几何优化

Related Output files for the geometry optimizations (wB97xD/def2-TZVP) of train and blind set of Hydra Challenge.

NIAID Data Ecosystem60

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

分子几何优化

过渡态搜索

Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging appro

NIAID Data Ecosystem50

mCPP9rfo.xyz

量子化学

分子几何优化

Initial geometry of m[9+1]CPP generated by Gaussian09 geometry optimization using B3LYP/6-31G(d,p) and "opt=rfo NoSymm" as keywords.

DataCite Commons2022-12-08 更新60

Ph2PN(iPr) radical geometry optimisation (def2tzvp, B3LYP, solvent = THF)

量子化学计算

分子几何优化

Gaussian 16 AVX2 version and C01 revision geometry optimisation

DataCite Commons2024-05-08 更新60