In [1]:
import pandas as pd
In [58]:
STO_3G=pd.read_csv('./STO_3G.csv')
STO_6G=pd.read_csv('./STO_6G.csv')
_321G=pd.read_csv('./_321G.csv')
_631G=pd.read_csv('./_631G.csv')
cc_pVTZ=pd.read_csv('./cc_pVTZ.csv')
aug_cc_pVQZ=pd.read_csv('./aug_cc_pVQZ.csv')
def2_TZVP=pd.read_csv('./def2_TZVP.csv')
def2_QZVPP=pd.read_csv('./def2_QZVPP.csv')
In [62]:
display(STO_3G)
display(STO_6G)
display(_321G)
display(_631G)
display(cc_pVTZ)
display(aug_cc_pVQZ)
display(def2_TZVP)
display(def2_QZVPP)
.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }
Basis set Reference Target APDFT$n$ Bond length $|\Delta \rho|$ $E^{\text{APDFT}}$ $ E^{\text{T[R]}}$ $E^{\text{CCSD}}$ $|\Delta E_{\text{APDFT}}|$ $\Delta E_{\text{trunc}}$ $\Delta E_{\text{BS}}$
0 sto3G HAl HeMg 1 1.3 3.368281 -195.799703 -196.696725 -198.025411 2.225708 0.897022 1.328686
1 sto3G HAl HeMg 2 1.3 3.368281 -196.515815 -196.696725 -198.025411 1.509596 0.180910 1.328686
2 sto3G HAl HeMg 3 1.3 3.368281 -196.700337 -196.696725 -198.025411 1.325074 -0.003611 1.328686
3 sto3G HAl HeMg 4 1.3 3.368281 -196.721348 -196.696725 -198.025411 1.304063 -0.024623 1.328686
4 sto3G HAl HeMg 5 1.3 3.368281 -196.722524 -196.696725 -198.025411 1.302887 -0.025799 1.328686
... ... ... ... ... ... ... ... ... ... ... ... ...
4195 sto3G NN CO 1 3.2 3.281384 -107.818381 -108.893727 -111.137010 3.318629 1.075346 2.243282
4196 sto3G NN CO 2 3.2 3.281384 -108.156045 -108.893727 -111.137010 2.980965 0.737682 2.243282
4197 sto3G NN CO 3 3.2 3.281384 -108.156045 -108.893727 -111.137010 2.980965 0.737682 2.243282
4198 sto3G NN CO 4 3.2 3.281384 -110.896913 -108.893727 -111.137010 0.240097 -2.003186 2.243282
4199 sto3G NN CO 5 3.2 3.281384 -110.896891 -108.893727 -111.137010 0.240119 -2.003164 2.243282

4200 rows × 12 columns

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }
Basis set Reference Target APDFT$n$ Bond length $|\Delta \rho|$ $E^{\text{APDFT}}$ $ E^{\text{T[R]}}$ $E^{\text{CCSD}}$ $|\Delta E_{\text{APDFT}}|$ $\Delta E_{\text{trunc}}$ $\Delta E_{\text{BS}}$
0 sto6G HAl HeMg 1 1.3 3.399042 -197.224951 -198.200671 -199.748352 2.523401 0.975720 1.547681
1 sto6G HAl HeMg 2 1.3 3.399042 -198.002742 -198.200671 -199.748352 1.745609 0.197929 1.547681
2 sto6G HAl HeMg 3 1.3 3.399042 -198.218248 -198.200671 -199.748352 1.530104 -0.017577 1.547681
3 sto6G HAl HeMg 4 1.3 3.399042 -198.241462 -198.200671 -199.748352 1.506890 -0.040791 1.547681
4 sto6G HAl HeMg 5 1.3 3.399042 -198.237947 -198.200671 -199.748352 1.510405 -0.037276 1.547681
... ... ... ... ... ... ... ... ... ... ... ... ...
4195 sto6G NN CO 1 3.2 3.259179 -108.875278 -109.965178 -112.218618 3.343340 1.089900 2.253440
4196 sto6G NN CO 2 3.2 3.259179 -109.170459 -109.965178 -112.218618 3.048159 0.794719 2.253440
4197 sto6G NN CO 3 3.2 3.259179 -109.170458 -109.965178 -112.218618 3.048160 0.794720 2.253440
4198 sto6G NN CO 4 3.2 3.259179 -112.349614 -109.965178 -112.218618 0.130995 -2.384436 2.253440
4199 sto6G NN CO 5 3.2 3.259179 -112.349646 -109.965178 -112.218618 0.131028 -2.384468 2.253440

4200 rows × 12 columns

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }
Basis set Reference Target APDFT$n$ Bond length $|\Delta \rho|$ $E^{\text{APDFT}}$ $ E^{\text{T[R]}}$ $E^{\text{CCSD}}$ $|\Delta E_{\text{APDFT}}|$ $\Delta E_{\text{trunc}}$ $\Delta E_{\text{BS}}$
0 321G HAl HeMg 1 1.3 3.730412 -197.066040 -197.925932 -199.620100 2.554060 0.859892 1.694168
1 321G HAl HeMg 2 1.3 3.730412 -197.786646 -197.925932 -199.620100 1.833455 0.139286 1.694168
2 321G HAl HeMg 3 1.3 3.730412 -197.932538 -197.925932 -199.620100 1.687562 -0.006606 1.694168
3 321G HAl HeMg 4 1.3 3.730412 -197.930862 -197.925932 -199.620100 1.689238 -0.004930 1.694168
4 321G HAl HeMg 5 1.3 3.730412 -197.930880 -197.925932 -199.620100 1.689220 -0.004948 1.694168
... ... ... ... ... ... ... ... ... ... ... ... ...
4195 321G NN CO 1 3.2 3.178210 -108.635042 -110.240718 -112.103029 3.467987 1.605676 1.862311
4196 321G NN CO 2 3.2 3.178210 -110.046362 -110.240718 -112.103029 2.056667 0.194355 1.862311
4197 321G NN CO 3 3.2 3.178210 -110.046361 -110.240718 -112.103029 2.056668 0.194356 1.862311
4198 321G NN CO 4 3.2 3.178210 -110.737169 -110.240718 -112.103029 1.365860 -0.496451 1.862311
4199 321G NN CO 5 3.2 3.178210 -110.737231 -110.240718 -112.103029 1.365798 -0.496513 1.862311

4200 rows × 12 columns

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }
Basis set Reference Target APDFT$n$ Bond length $|\Delta \rho|$ $E^{\text{APDFT}}$ $ E^{\text{T[R]}}$ $E^{\text{CCSD}}$ $|\Delta E_{\text{APDFT}}|$ $\Delta E_{\text{trunc}}$ $\Delta E_{\text{BS}}$
0 631G* HAl HeMg 1 1.3 3.755760 -198.156598 -199.055762 -200.788585 2.631987 0.899164 1.732823
1 631G* HAl HeMg 2 1.3 3.755760 -198.904953 -199.055762 -200.788585 1.883632 0.150809 1.732823
2 631G* HAl HeMg 3 1.3 3.755760 -199.062927 -199.055762 -200.788585 1.725658 -0.007165 1.732823
3 631G* HAl HeMg 4 1.3 3.755760 -199.065089 -199.055762 -200.788585 1.723496 -0.009327 1.732823
4 631G* HAl HeMg 5 1.3 3.755760 -199.061148 -199.055762 -200.788585 1.727437 -0.005386 1.732823
... ... ... ... ... ... ... ... ... ... ... ... ...
4195 631G* NN CO 1 3.2 3.070692 -109.291005 -110.872390 -112.788871 3.497866 1.581385 1.916481
4196 631G* NN CO 2 3.2 3.070692 -110.774843 -110.872390 -112.788871 2.014029 0.097548 1.916481
4197 631G* NN CO 3 3.2 3.070692 -110.774843 -110.872390 -112.788871 2.014029 0.097548 1.916481
4198 631G* NN CO 4 3.2 3.070692 -110.988831 -110.872390 -112.788871 1.800040 -0.116441 1.916481
4199 631G* NN CO 5 3.2 3.070692 -110.988831 -110.872390 -112.788871 1.800040 -0.116441 1.916481

4200 rows × 12 columns

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }
Basis set Reference Target APDFT$n$ Bond length $|\Delta \rho|$ $E^{\text{APDFT}}$ $ E^{\text{T[R]}}$ $E^{\text{CCSD}}$ $|\Delta E_{\text{APDFT}}|$ $\Delta E_{\text{trunc}}$ $\Delta E_{\text{BS}}$
0 cc-pVTZ HAl HeMg 1 1.3 3.762205 -198.269808 -199.870264 -200.900670 2.630862 1.600456 1.030406
1 cc-pVTZ HAl HeMg 2 1.3 3.762205 -199.691268 -199.870264 -200.900670 1.209402 0.178996 1.030406
2 cc-pVTZ HAl HeMg 3 1.3 3.762205 -199.897309 -199.870264 -200.900670 1.003361 -0.027045 1.030406
3 cc-pVTZ HAl HeMg 4 1.3 3.762205 -199.888765 -199.870264 -200.900670 1.011905 -0.018501 1.030406
4 cc-pVTZ HAl HeMg 5 1.3 3.762205 -199.870987 -199.870264 -200.900670 1.029684 -0.000722 1.030406
... ... ... ... ... ... ... ... ... ... ... ... ...
4195 cc-pVTZ NN CO 1 3.2 3.079151 -109.376465 -112.244056 -112.895681 3.519216 2.867591 0.651626
4196 cc-pVTZ NN CO 2 3.2 3.079151 -112.188301 -112.244056 -112.895681 0.707380 0.055754 0.651626
4197 cc-pVTZ NN CO 3 3.2 3.079151 -112.188301 -112.244056 -112.895681 0.707380 0.055755 0.651626
4198 cc-pVTZ NN CO 4 3.2 3.079151 -112.353077 -112.244056 -112.895681 0.542604 -0.109022 0.651626
4199 cc-pVTZ NN CO 5 3.2 3.079151 -112.353097 -112.244056 -112.895681 0.542584 -0.109042 0.651626

4200 rows × 12 columns

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }
Basis set Reference Target APDFT$n$ Bond length $|\Delta \rho|$ $E^{\text{APDFT}}$ $ E^{\text{T[R]}}$ $E^{\text{CCSD}}$ $|\Delta E_{\text{APDFT}}|$ $\Delta E_{\text{trunc}}$ $\Delta E_{\text{BS}}$
0 aug-cc-pVQZ HAl HeMg 1 1.3 3.742942 -198.292552 -199.987274 -200.927017 2.634465 1.694722 0.939743
1 aug-cc-pVQZ HAl HeMg 2 1.3 3.742942 -199.803334 -199.987274 -200.927017 1.123682 0.183939 0.939743
2 aug-cc-pVQZ HAl HeMg 3 1.3 3.742942 -199.987913 -199.987274 -200.927017 0.939104 -0.000639 0.939743
3 aug-cc-pVQZ HAl HeMg 4 1.3 3.742942 -200.001426 -199.987274 -200.927017 0.925591 -0.014152 0.939743
4 aug-cc-pVQZ HAl HeMg 5 1.3 3.742942 -199.993098 -199.987274 -200.927017 0.933919 -0.005824 0.939743
... ... ... ... ... ... ... ... ... ... ... ... ...
4195 aug-cc-pVQZ NN CO 1 3.2 3.076565 -109.402000 -112.904410 -112.926669 3.524669 3.502410 0.022258
4196 aug-cc-pVQZ NN CO 2 3.2 3.076565 -112.868893 -112.904410 -112.926669 0.057775 0.035517 0.022258
4197 aug-cc-pVQZ NN CO 3 3.2 3.076565 -112.868893 -112.904410 -112.926669 0.057775 0.035517 0.022258
4198 aug-cc-pVQZ NN CO 4 3.2 3.076565 -112.991651 -112.904410 -112.926669 0.064982 -0.087240 0.022258
4199 aug-cc-pVQZ NN CO 5 3.2 3.076565 -112.991649 -112.904410 -112.926669 0.064981 -0.087239 0.022258

4200 rows × 12 columns

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }
Basis set Reference Target APDFT$n$ Bond length $|\Delta \rho|$ $E^{\text{APDFT}}$ $ E^{\text{T[R]}}$ $E^{\text{CCSD}}$ $|\Delta E_{\text{APDFT}}|$ $\Delta E_{\text{trunc}}$ $\Delta E_{\text{BS}}$
0 def2-TZVP HAl HeMg 1 1.3 3.752170 -198.264071 -199.911285 -200.900798 2.636727 1.647214 0.989513
1 def2-TZVP HAl HeMg 2 1.3 3.752170 -199.783769 -199.911285 -200.900798 1.117029 0.127516 0.989513
2 def2-TZVP HAl HeMg 3 1.3 3.752170 -199.933676 -199.911285 -200.900798 0.967122 -0.022391 0.989513
3 def2-TZVP HAl HeMg 4 1.3 3.752170 -199.924468 -199.911285 -200.900798 0.976330 -0.013183 0.989513
4 def2-TZVP HAl HeMg 5 1.3 3.752170 -199.911379 -199.911285 -200.900798 0.989419 -0.000095 0.989513
... ... ... ... ... ... ... ... ... ... ... ... ...
4195 def2-TZVP NN CO 1 3.2 3.068813 -109.379308 -112.794043 -112.899447 3.520140 3.414736 0.105404
4196 def2-TZVP NN CO 2 3.2 3.068813 -112.756516 -112.794043 -112.899447 0.142932 0.037528 0.105404
4197 def2-TZVP NN CO 3 3.2 3.068813 -112.756516 -112.794043 -112.899447 0.142932 0.037528 0.105404
4198 def2-TZVP NN CO 4 3.2 3.068813 -112.891202 -112.794043 -112.899447 0.008245 -0.097159 0.105404
4199 def2-TZVP NN CO 5 3.2 3.068813 -112.891207 -112.794043 -112.899447 0.008241 -0.097163 0.105404

4200 rows × 12 columns

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }
Basis set Reference Target APDFT$n$ Bond length $|\Delta \rho|$ $E^{\text{APDFT}}$ $ E^{\text{T[R]}}$ $E^{\text{CCSD}}$ $|\Delta E_{\text{APDFT}}|$ $\Delta E_{\text{trunc}}$ $\Delta E_{\text{BS}}$
0 def2-QZVPP HAl HeMg 1 1.3 3.752170 -198.298417 -200.913466 -200.942816 2.644399 2.615049 0.029350
1 def2-QZVPP HAl HeMg 2 1.3 3.752170 -200.803958 -200.913466 -200.942816 0.138858 0.109507 0.029350
2 def2-QZVPP HAl HeMg 3 1.3 3.752170 -200.930662 -200.913466 -200.942816 0.012155 -0.017196 0.029350
3 def2-QZVPP HAl HeMg 4 1.3 3.752170 -200.929322 -200.913466 -200.942816 0.013494 -0.015856 0.029350
4 def2-QZVPP HAl HeMg 5 1.3 3.752170 -200.917233 -200.913466 -200.942816 0.025583 -0.003767 0.029350
... ... ... ... ... ... ... ... ... ... ... ... ...
4195 def2-QZVPP NN CO 1 3.2 3.068813 -109.399465 -112.912009 -112.923765 3.524299 3.512544 0.011756
4196 def2-QZVPP NN CO 2 3.2 3.068813 -112.870838 -112.912009 -112.923765 0.052926 0.041171 0.011756
4197 def2-QZVPP NN CO 3 3.2 3.068813 -112.870838 -112.912009 -112.923765 0.052926 0.041171 0.011756
4198 def2-QZVPP NN CO 4 3.2 3.068813 -113.002297 -112.912009 -112.923765 0.078533 -0.090288 0.011756
4199 def2-QZVPP NN CO 5 3.2 3.068813 -113.002291 -112.912009 -112.923765 0.078526 -0.090282 0.011756

4200 rows × 12 columns