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fixed pre-commits
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Nikhil Shenoy committed Apr 2, 2024
1 parent fe2d9bd commit 496267f
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Showing 2 changed files with 497 additions and 492 deletions.
98 changes: 48 additions & 50 deletions openqdc/methods/atom_energies.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -914,8 +914,8 @@
("Ca", 2): -676.8667395990246,
("Br", -1): -2573.824201570383,
("Br", 0): -2573.705283744811,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"wb97x-d3/def2-tzvp" : {
Expand Down Expand Up @@ -1040,8 +1040,8 @@
("Ca", 2): -676.8704088358037,
("Br", -1): -2573.8502718776604,
("Br", 0): -2573.733913792756,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"WB97X/6-31g*" : {
Expand Down Expand Up @@ -1082,8 +1082,8 @@
("Ca", 2): -676.8704088358036,
("Br", -1): -2573.8502718776604,
("Br", 0): -2573.7339137927547,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"ccsd/aug-cc-pVDZ" : {
Expand Down Expand Up @@ -1120,12 +1120,12 @@
("Cl", -1): -459.7398865093852,
("Cl", 0): -459.6156482951034,
("Cl", 2): -458.1975299396907,
("K", 1): None,
("Ca", 2): None,
("K", 1): None,
("Ca", 2): None,
("Br", -1): -2572.6265539931533,
("Br", 0): -2572.5063313966352,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"ccsd(t)/aug-cc-pVDZ" : {
Expand Down Expand Up @@ -1160,12 +1160,12 @@
("S", 1): -397.2555638941634,
("Cl", -1): -459.74421517568555,
("Cl", 0): -459.6181191157645,
("K", 1): None,
("Ca", 2): None,
("K", 1): None,
("Ca", 2): None,
("Br", -1): -2572.630606833861,
("Br", 0): -2572.508930744571,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"mp2/aug-cc-pVDZ" : {
Expand Down Expand Up @@ -1202,12 +1202,12 @@
("Cl", -1): -459.7293671162834,
("Cl", 0): -459.5986332871817,
("Cl", 2): -458.16109262813154,
("K", 1): None,
("Ca", 2): None,
("K", 1): None,
("Ca", 2): None,
("Br", -1): -2571.9455214335435,
("Br", 0): -2571.8203622687925,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"mp2/def2-TZVP" : {
Expand Down Expand Up @@ -1452,12 +1452,12 @@
("S", 1): -397.1659426092399,
("Cl", -1): -459.69470422539786,
("Cl", 0): -459.60398876941906,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.2271898047749,
("Br", -1): -2572.584907858833,
("Br", 0): -2572.4941153123455,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"ccsd(t)/cc-pVTZ" : {
Expand Down Expand Up @@ -1494,12 +1494,12 @@
("Cl", -1): -459.8163494320064,
("Cl", 0): -459.70310084056786,
("Cl", 2): -458.277524056067,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.3176100772968,
("Br", -1): -2572.8167538662433,
("Br", 0): -2572.702100151291,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"ccsd/cc-pVDZ" : {
Expand Down Expand Up @@ -1536,12 +1536,12 @@
("Cl", -1): -459.6933866998589,
("Cl", 0): -459.60268687745884,
("Cl", 2): -458.1932998145885,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.2265307613668,
("Br", -1): -2572.5834492880094,
("Br", 0): -2572.492623348252,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"ccsd/cc-pVTZ" : {
Expand Down Expand Up @@ -1578,12 +1578,12 @@
("Cl", -1): -459.80856103622415,
("Cl", 0): -459.69693046874454,
("Cl", 2): -458.26687876975234,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.3160445414744,
("Br", -1): -2572.8073946290465,
("Br", 0): -2572.694327605488,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"hf/cc-pVDZ" : {
Expand Down Expand Up @@ -1620,12 +1620,12 @@
("Cl", -1): -459.54222556583767,
("Cl", 0): -459.4711432886898,
("Cl", 2): -458.07541032143655,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.1457625057777,
("Br", -1): -2571.766685524917,
("Br", 0): -2571.6943737649776,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"hf/cc-pVTZ" : {
Expand Down Expand Up @@ -1662,12 +1662,12 @@
("Cl", -1): -459.5646668064105,
("Cl", 0): -459.4854291853036,
("Cl", 2): -458.09232019709674,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.1540716436532,
("Br", -1): -2572.528468875192,
("Br", 0): -2572.445069318686,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"mp2/cc-pVDZ" : {
Expand Down Expand Up @@ -1704,12 +1704,12 @@
("Cl", -1): -459.68240407270594,
("Cl", 0): -459.5865928328137,
("Cl", 2): -458.1568260632668,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.2188060975801,
("Br", -1): -2571.903217203978,
("Br", 0): -2571.8074873037867,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"mp2/cc-pVQZ" : {
Expand Down Expand Up @@ -1746,12 +1746,12 @@
("Cl", -1): -459.85575358503627,
("Cl", 0): -459.725756402736,
("Cl", 2): -458.27234841921444,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.353471955094,
("Br", -1): -2572.9216392833405,
("Br", 0): -2572.79376070567,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"pbe/def2-tzvp" : {
Expand Down Expand Up @@ -1830,12 +1830,12 @@
("Cl", -1): -459.57282279413744,
("Cl", 0): -459.4890928627921,
("Cl", 2): -458.0963453990511,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.1542980250254,
("Br", -1): -2572.5345236382864,
("Br", 0): -2572.448003418184,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"mp2/cc-pVTZ" : {
Expand Down Expand Up @@ -1872,12 +1872,12 @@
("Cl", -1): -459.79402765207186,
("Cl", 0): -459.67567575694216,
("Cl", 2): -458.22960655909685,
("K", 1): None,
("K", 1): None,
("Ca", 2): -676.3023664599882,
("Br", -1): -2572.801814668155,
("Br", 0): -2572.6834739695705,
("I", -1): None,
("I", 0): None,
("I", -1): None,
("I", 0): None,
},

"pbe0/def2-tzvp" : {
Expand Down Expand Up @@ -12724,5 +12724,3 @@
("O", 4): -0.10259203403249612,
},
}


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