NgD×31基准集

简介：NgD×31基准集包含He2、Ne2、Ar2、Kr2、Xe2、Rn2 等稀有气体二聚体在CCSD(T)/aug-cc-pV5Z-{6s6p6d3f2g1h}-CP计算水平下的势能曲线数据（每个体系各取31个数据点）；由王裕平，王涛玉，李莹莹，陈钰竹等人于2021年发表于《原子与分子物理学报》。

文献：王裕平*，王涛玉，李莹莹，陈钰竹，林哲民. 稀有气体二聚体解析势能函数的高精度拟合[J]. 原子与分子物理学报, 2021, 38(2): 44-48].

NgD×31 benchmark set

Introduction: NgD×31 benchmark set contains the potential energy curve data of rare gas dimers such as He2、Ne2     、Ar2、Kr2、Xe2、Rn2 in the CCSD (T)/aug-cc-pV5Z-{6s6p6d3f2g1h}-CP calculation level (31 data points for each system) and Wang Yuping, Wang Taoyu, Li Yingying, Chen Yuzhu et al were published in the Journal of Atomic and Molecular Physics in 2021.

Reference: Wang Yu-Ping*, WANG Tao-Yu, LI Ying-Ying, CHEN Yu-Zhu, LIN Zhe-Min. High-precision fitting of analytical potential energy function of noble gas dimers[J]. J At Mol Phys, 2021, 38(2):44-48.

表1 NgD×31基准集的全部数据。

Table 1 All data of NgD×31 benchmark set.

He2

Ne2

Ar2

Kr2

Xe2

Rn2

 

R

V(R)

R

V(R)

R

V(R)

R

V(R)

R

V(R)

R

V(R)

2.0

376.29003259

2.5

163.16360083

3.0

667.80689244

3.5

122.62015774

3.5

1118.22692267

4.0

-34.30160091

2.1

224.55817715

2.6

72.92025661

3.1

373.52729311

3.6

7.83522414

3.6

674.99027845

4.1

-132.63475900

2.2

129.85160844

2.7

21.26703647

3.2

180.87296274

3.7

-63.47189816

3.7

364.24573508

4.2

-193.69902685

2.3

71.56105376

2.8

-6.96830142

3.3

57.87969925

3.8

-104.97444304

3.8

150.47361065

4.3

-227.76359582

2.4

36.31856754

2.9

-21.21216795

3.4

-17.89591492

3.9

-126.43900632

3.9

6.79052746

4.4

-242.98851140

2.5

15.51506029

3.0

-27.27843099

3.5

-62.10238018

4.0

-134.73512571

4.0

-86.53862205

4.5

-245.33468909

2.6

3.64787836

3.1

-28.72915452

3.6

-85.52465189

4.1

-134.55954652

4.1

-144.10666814

4.6

-239.22453124

2.7

-2.77086001

3.2

-27.70640540

3.7

-95.59412184

4.2

-129.20437959

4.2

-176.58882909

4.7

-227.73945367

2.8

-5.93106701

3.3

-25.47435422

3.8

-97.31479844

4.3

-120.90826000

4.3

-191.62280224

4.8

-213.15979182

2.9

-7.19348181

3.4

-22.77043378

3.9

-94.03585602

4.4

-111.18555914

4.4

-194.84907094

4.9

-197.02186415

3.0

-7.39276426

3.5

-20.00506062

4.0

-88.00031931

4.5

-101.00196264

4.5

-190.41569492

5.0

-180.41426198

3.1

-7.03129048

3.6

-17.38015086

4.1

-80.64793829

4.6

-90.92810320

4.6

-181.10999476

5.1

-164.11172876

3.2

-6.40666730

3.7

-15.00544152

4.2

-72.83027229

4.7

-81.38098173

4.7

-169.17060588

5.2

-148.53345996

3.3

-5.68942607

3.8

-12.90507477

4.3

-65.13112222

4.8

-72.53617701

4.8

-155.93632003

5.3

-133.94501914

3.4

-4.97284326

3.9

-11.08124532

4.4

-57.85775188

4.9

-64.48147894

4.9

-142.35087569

5.4

-120.51540137

3.5

-4.30366685

4.0

-9.51639527

4.5

-51.15501404

5.0

-57.23883488

5.0

-129.02880020

5.5

-108.24899613

3.6

-3.70296635

4.1

-8.17540875

4.6

-45.10630892

5.1

-50.74240293

5.1

-116.34319949

5.6

-97.11946652

3.7

-3.17622860

4.2

-7.03853313

4.7

-39.71163653

5.2

-44.99218247

5.2

-104.53549505

5.7

-87.09389144

3.8

-2.72169782

4.3

-6.07284724

4.8

-34.94465994

5.3

-39.92233159

5.3

-93.69347644

5.8

-78.11081813

3.9

-2.33257032

4.4

-5.24543004

4.9

-30.74392639

5.4

-35.42311323

5.4

-83.86103854

5.9

-70.03636745

4.0

-2.00160343

4.5

-4.55189202

5.0

-27.08748858

5.5

-31.49452777

5.5

-74.99428649

6.0

-62.85737092

4.1

-1.72067663

4.6

-3.95931205

5.1

-23.88316725

5.6

-28.00488998

5.6

-67.02737809

6.1

-56.42239148

4.2

-1.48254728

4.7

-3.45013222

5.2

-21.06950981

5.7

-24.93225329

5.7

-59.93836592

6.2

-50.73801332

4.3

-1.28063114

4.8

-3.01776833

5.3

-18.64212667

5.8

-22.23272235

5.8

-53.59556561

6.3

-45.65718883

4.4

-1.10966085

4.9

-2.64685717

5.4

-16.50883886

5.9

-19.88434979

5.9

-47.99897704

6.4

-41.13163368

4.5

-0.96371060

5.0

-2.32861978

5.5

-14.66086725

6.0

-17.79934631

6.0

-42.99496846

6.5

-37.14598475

4.6

-0.83970776

5.1

-2.05647196

5.6

-13.04553818

6.1

-15.97771151

6.1

-38.58353984

6.6

-33.58172600

4.7

-0.73348231

5.2

-1.81943996

5.7

-11.62334623

6.2

-14.35360347

6.2

-34.69884898

6.7

-30.37082051

4.8

-0.64283952

5.3

-1.60874487

5.8

-10.36356518

6.3

-12.90507482

6.3

-31.20921141

6.8

-27.52424193

4.9

-0.00161521

5.4

-1.43316562

5.9

-9.26619480

6.4

-11.67601990

6.4

-28.11462715

6.9

-24.97175861

5.0

-0.00142382

5.5

-1.27953376

6.0

-8.32245639

6.5

-10.55670245

6.5

-25.34925399

7.0

-21.33107900