没有合适的资源?快使用搜索试试~ 我知道了~
levulinic-nanoreactor-qc:数据存储库:从头算纳米React器在开发新的过氧化物驱动的酮氧化React中的...
共191个文件
out:95个
xyz:86个
txt:4个
需积分: 5 0 下载量 91 浏览量
2021-02-17
05:34:49
上传
评论
收藏 14.07MB ZIP 举报
温馨提示
该归档文件包含Q-Chem输出文件,用于正文和支持信息中大多数方案的优化React物,产物和过渡态结构的频率计算。 文件夹根据支持图编号进行编号。 除少数例外: 对于支持图8(方案2c的第一条路径),找不到连接React物和产物的过渡态。 支持图20包含更详细的计算,包括最小能量穿越点的优化(请参见20 / About.txt)。 支持图26-30仅在优化的React物和产物结构上进行了梯度计算,因为未计算对React能和活化能的自由能校正。 这些文件夹还包含从Q-Chem输出文件中提取的.xyz文件。 脚本getFreeEnergyDiff.py将解析两个Q-Chem频率输出文件,以计算能量差和吉布斯自由能差。 脚本DE_aE_DG_aG.sh将调用getFreeEnergyDiff.py并打印出与手稿中的表格一致的能量数据。
资源推荐
资源详情
资源评论
收起资源包目录
levulinic-nanoreactor-qc:数据存储库:从头算纳米React器在开发新的过氧化物驱动的酮氧化React中的应用 (191个子文件)
qchem2.in 3KB
qchem1.in 3KB
meci_optim.log 29KB
README.md 1KB
2-transition-freq.out 4.73MB
2-transition-freq.out 2.95MB
1-reactant-freq.out 2.76MB
3-product-freq.out 2.76MB
3-product-freq.out 2.74MB
1-reactant-freq.out 2.72MB
2-transition-freq.out 2.69MB
3-product-freq.out 2.66MB
1-reactant-freq.out 2.65MB
3-product-freq.out 2.14MB
3-product-freq[Conflict].out 2.14MB
2-transition-freq[Conflict].out 2.11MB
2-transition-freq.out 2.11MB
1-reactant-freq.out 2.08MB
3-product-freq.out 1.83MB
1-reactant-freq.out 1.83MB
2-transition-freq.out 1.83MB
1-reactant-freq.out 1.83MB
2-transition-freq.out 1.83MB
1-reactant-freq.out 1.82MB
2-transition-freq.out 1.82MB
1-reactant-freq.out 1.82MB
3-product-freq.out 1.82MB
3-product-freq.out 1.82MB
2-transition-freq.out 1.82MB
2-transition-freq.out 1.82MB
2-transition-freq.out 1.82MB
3-product-freq.out 1.82MB
3-product-freq.out 1.82MB
1-reactant-freq.out 1.82MB
2-transition-freq.out 1.82MB
1-reactant-freq.out 1.82MB
3-product-freq.out 1.82MB
3-product-freq.out 1.82MB
1-reactant-freq.out 1.82MB
2-transition-freq.out 1.68MB
2-transition-freq.out 1.68MB
2-transition-freq.out 1.67MB
1-reactant-freq.out 1.67MB
2-transition-freq.out 1.67MB
2-transition-freq.out 1.67MB
2-transition-freq.out 1.67MB
1-reactant-freq.out 1.67MB
1-reactant-freq.out 1.67MB
1-reactant-freq.out 1.67MB
2-transition-freq.out 1.67MB
2-transition-freq.out 1.67MB
3-product-freq.out 1.67MB
3-product-freq.out 1.67MB
2-transition-freq.out 1.66MB
3-product-freq.out 1.66MB
1-reactant-freq.out 1.66MB
2-transition-freq.out 1.66MB
1-reactant-freq.out 1.66MB
3-product-noPT-freq.out 1.66MB
3-product-freq.out 1.66MB
3-product-freq.out 1.66MB
3-product-freq.out 1.66MB
2-transition-freq.out 1.66MB
1-reactant-freq.out 1.66MB
3-product-freq.out 1.66MB
1-reactant-freq.out 1.66MB
3-product-freq.out 1.66MB
2-transition-freq.out 1.33MB
1-reactant-freq.out 1.26MB
2-transition-freq.out 1.26MB
3-product-freq.out 1.26MB
2-transition-freq.out 1.16MB
1-reactant-freq.out 1.12MB
2-transition-freq.out 1.12MB
3-product-freq.out 1.12MB
1-reactant-freq.out 1.06MB
3-product-freq.out 1.06MB
1-reactant-freq.out 905KB
2-transition-freq.out 905KB
3-product-freq.out 905KB
1-reactant-freq.out 782KB
3-product-freq.out 781KB
2-transition-freq.out 781KB
1-reactant-sp.out 493KB
2-transition-sp.out 444KB
qchem1_diradical.out 61KB
qchem2_closed.out 61KB
3-product-grad.out 32KB
1-reactant-grad.out 32KB
3-product-grad.out 24KB
1-reactant-grad.out 24KB
3-product-grad.out 24KB
3-product-grad.out 24KB
1-reactant-grad.out 24KB
1-reactant-grad.out 24KB
1-reactant-grad.out 24KB
3-product-grad.out 24KB
1-reactant-grad.out 21KB
3-product-grad.out 21KB
getFreeEnergyDiff.py 2KB
共 191 条
- 1
- 2
资源评论
Airva128
- 粉丝: 22
- 资源: 4670
上传资源 快速赚钱
- 我的内容管理 展开
- 我的资源 快来上传第一个资源
- 我的收益 登录查看自己的收益
- 我的积分 登录查看自己的积分
- 我的C币 登录后查看C币余额
- 我的收藏
- 我的下载
- 下载帮助
安全验证
文档复制为VIP权益,开通VIP直接复制
信息提交成功