《Table 1 Effect of threshold on relative energy difference (a.u.) .Absolute average of polyacetylene
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《趋于线性标度的增长法:基于局域定域分子轨道的双电子积分(英文)》
The absolute average difference in energy relative to a threshold of 10-12for both the Schwarz inequality and prescreening is shown in Table 1.Two trends from Table 1 can be found:one,the higher threshold of the two thresholds leads to the deviation from the reference energy,and two,the order of magnitude of this deviation is two orders of magnitude higher than the energy threshold.Finally,the deviation is systematic:it did not depend on the unit size and remained roughly the same for each elongation step.
图表编号 | XD0063714900 严禁用于非法目的 |
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绘制时间 | 2019.01.01 |
作者 | PRICE David R、彭亮、李少鹏、顾凤龙、AOKI Yuriko |
绘制单位 | 环境理论化学教育部重点实验室∥华南师范大学化学与环境学院、环境理论化学教育部重点实验室∥华南师范大学化学与环境学院、环境理论化学教育部重点实验室∥华南师范大学化学与环境学院、环境理论化学教育部重点实验室∥华南师范大学化学与环境学院、日本九州大学工学院材料科学系、日本科学技术厅 |
更多格式 | 高清、无水印(增值服务) |
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