Hugging Face's logo

Datasets:
USTC-KnowledgeComputingLab
/
qmb-models

Size:
100M<n<1B
License:
Dataset card Files Community
hzhangxyz commited on
Commit
7538a3b
·
verified ·
1 Parent(s): 5790048

Add N2 PES data.

Browse files
Files changed (16) hide show
  1. ya_N2_cc_pvdz_PES_14_56/0.8.FCIDUMP.gz +3 -0
  2. ya_N2_cc_pvdz_PES_14_56/0.9.FCIDUMP.gz +3 -0
  3. ya_N2_cc_pvdz_PES_14_56/1.0.FCIDUMP.gz +3 -0
  4. ya_N2_cc_pvdz_PES_14_56/1.09.FCIDUMP.gz +3 -0
  5. ya_N2_cc_pvdz_PES_14_56/1.2.FCIDUMP.gz +3 -0
  6. ya_N2_cc_pvdz_PES_14_56/1.4.FCIDUMP.gz +3 -0
  7. ya_N2_cc_pvdz_PES_14_56/1.6.FCIDUMP.gz +3 -0
  8. ya_N2_cc_pvdz_PES_14_56/1.8.FCIDUMP.gz +3 -0
  9. ya_N2_cc_pvdz_PES_14_56/2.0.FCIDUMP.gz +3 -0
  10. ya_N2_cc_pvdz_PES_14_56/2.2.FCIDUMP.gz +3 -0
  11. ya_N2_cc_pvdz_PES_14_56/2.4.FCIDUMP.gz +3 -0
  12. ya_N2_cc_pvdz_PES_14_56/2.6.FCIDUMP.gz +3 -0
  13. ya_N2_cc_pvdz_PES_14_56/2.8.FCIDUMP.gz +3 -0
  14. ya_N2_cc_pvdz_PES_14_56/3.0.FCIDUMP.gz +3 -0
  15. ya_N2_cc_pvdz_PES_14_56/3.2.FCIDUMP.gz +3 -0
  16. ya_N2_cc_pvdz_PES_14_56/FCIDUMP.json +17 -0
ya_N2_cc_pvdz_PES_14_56/0.8.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:7077bcbf8507b589257629b59be881d1fd87ed9b44ab4c37d052862b11d00dff
3
+ size 496619
ya_N2_cc_pvdz_PES_14_56/0.9.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:fc3c5f85c6ff40c38f316cd968aed0a60b466a17be54c2cda7e2fefb3ffce43a
3
+ size 531697
ya_N2_cc_pvdz_PES_14_56/1.0.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b8942cc240f72a1eccd5ba2aef0d91ba85a6bc536e4010f245a594fa55876b4a
3
+ size 548297
ya_N2_cc_pvdz_PES_14_56/1.09.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b3505f1172c426806921514dcddacdbd9d9f15710333de63de8ebfafcc03b4d4
3
+ size 544772
ya_N2_cc_pvdz_PES_14_56/1.2.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ec01a2b8f7ba67449d78c91d3cc6d2594e974bc811888f7bfd8d1a74bcc900cf
3
+ size 777689
ya_N2_cc_pvdz_PES_14_56/1.4.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:34bc35a19bc1333ce4f148bc167f8d20e7c23e5a9b3a9e8b4613cc3e7da15302
3
+ size 843408
ya_N2_cc_pvdz_PES_14_56/1.6.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:60ca9874104fb73629e5a63b052d0d0e506315fbcdca55767d84f73aa62c29f1
3
+ size 881056
ya_N2_cc_pvdz_PES_14_56/1.8.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d9ce2ade6a0854d50a5f03c66fee06faf4a80116619a4fe7df101840801d7a30
3
+ size 879633
ya_N2_cc_pvdz_PES_14_56/2.0.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:db92d50c5dfc5676af7a4c5357b9346cd823d41354c7876147f6b32bb88c64e2
3
+ size 920529
ya_N2_cc_pvdz_PES_14_56/2.2.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6dcab52006e553f502dc13d7cd775eb2a49e1d0826339ba272f056a5ce4f9312
3
+ size 939409
ya_N2_cc_pvdz_PES_14_56/2.4.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d34d6966718ed3ad664e7ba964029d275a190d600d339d03ae40ae15377fad5f
3
+ size 1063582
ya_N2_cc_pvdz_PES_14_56/2.6.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:38b44b073795dd14ba82c83877925d4db4e82124a791c7e757fd8e352428f0ed
3
+ size 1277976
ya_N2_cc_pvdz_PES_14_56/2.8.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8dbaa9445e2bfc4ab4afb8516eba86464db1b9466117c054ad8d3db2c35c6570
3
+ size 1302276
ya_N2_cc_pvdz_PES_14_56/3.0.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ab69fa09e401c118dfd2e593aec086abdc18ce87e04147a9bd792cadcca11766
3
+ size 1498279
ya_N2_cc_pvdz_PES_14_56/3.2.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:90e19a59c61e185b6e206faaef91b06dba6da7dc4e03a480f6e27bae9de4cca3
3
+ size 1514732
ya_N2_cc_pvdz_PES_14_56/FCIDUMP.json ADDED
@@ -0,0 +1,17 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "0.8": -108.6598548,
3
+ "0.9": -109.0546362,
4
+ "1.0": -109.22192,
5
+ "1.09": -109.2663722,
6
+ "1.2": -109.2506188,
7
+ "1.4": -109.1483831,
8
+ "1.6": -109.0377276,
9
+ "1.8": -108.8705173,
10
+ "2.0": -108.9119103,
11
+ "2.2": -108.9243291,
12
+ "2.4": -109.0139904,
13
+ "2.6": -108.5665973,
14
+ "2.8": -108.0369965,
15
+ "3.0": -108.5530642,
16
+ "3.2": -108.5677543
17
+ }