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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| semi-empirical | AM1 | 912 |
|---|---|---|
| PM6 | 716 | |
| composite | G2 | 547 |
| G3 | 547 | |
| G3B3 | 733 | |
| G3MP2 | 547 | |
| G4 | 743 | |
| CBS-Q | 547 | |
| molecular mechanics | DREIDING | 1024 |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 943 | 235 | 561 | 360 | 547 | 547 | 543 | 525 | 525 | 542 | 549 | 525 | 529 | 540 | 544 | 531 | 539 | 545 | 545 | 545 | 545 | 531R | 540R |
| ROHF | 654 | 839 | 699 | 821 | 821 | 818 | 815 | 815 | 827 | 816 | 820 | 823 | 824 | 810 | 820 | 823 | 827 | 824 | 826 | 810 | 820 | |||
| density functional | LSDA | 836 | 609 | 752 | 645 | 732 | 732 | 730 | 729 | 729 | 743 | 732 | 733 | 742 | 730 | 741 | 748 | 747 | 746 | |||||
| BLYP | 799 | 566 | 710 | 603 | 688 | 689 | 686 | 680 | 680 | 699 | 704R | 686 | 691 | 697 | 687 | 696 | 702 | 701 | 701 | 686R | 696R | |||
| B1B95 | 865 | 622 | 787 | 661 | 771 | 765 | 763 | 760 | 760 | 773 | dnf | 769 | 766 | 776 | 766 | 775 | 780 | 779 | 779 | 764R | 773R | |||
| B3LYP | 839 | 603 | 753 | 640 | 733 | 733 | 730 | 727 | 726 | 743 | 747 | 731 | 735 | 741 | 744 | 730 | 740 | 743 | 746 | 745 | 745 | 730R | 741R | |
| B3LYPultrafine | 602 | 733 | 733 | 731 | 727 | 744R | 748R | 732 | 734 | 742 | 731 | 741 | 747 | 747 | 746 | 730R | 741R | |||||||
| B3PW91 | 850 | 614 | 768 | 653 | 750 | 750 | 748 | 746 | 746 | 760 | 764R | 749 | 751 | 758 | 746 | 758R | 763 | 762 | 762 | 746R | 758R | |||
| mPW1PW91 | 858 | 620 | 779 | 659 | 761 | 761 | 759 | 757 | 757 | 771 | 774R | 759 | 762 | 769 | 757 | 767 | 774 | 772 | 772 | 756R | 768R | |||
| M06-2X | 866 | 644 | 783 | 679 | 766 | 765 | 764 | 763 | 763 | 774 | 787R | 765 | 769 | 774 | 763 | 773 | 780 | 779 | 779 | 770R | 780R | |||
| PBEPBE | 820 | 588 | 734 | 625 | 714 | 714 | 712 | 708 | 708 | 726 | 729 | 713 | 717 | 723 | 713 | 722 | 728 | 727 | 727 | 712R | 722R | |||
| PBEPBEultrafine | dnf | 714 | 714 | 712 | 707 | 726R | 729R | 713 | 716 | 723 | 712 | 722 | 729 | 728 | 727 | 712R | 722R | |||||||
| PBE1PBE | 862 | 781 | 781 | 660 | 762 | 762 | 760 | 758 | 758 | 773 | 775R | 761 | 764 | 770 | 759 | 769 | 775 | 774 | 774 | 758R | 769R | |||
| HSEh1PBE | 859 | 617 | 777 | 656 | 759 | 759 | 757 | 754 | 754 | 769 | 772R | 758 | 760 | 767 | 755 | 765 | 771 | 770 | 770 | 755R | 766R | |||
| TPSSh | 841R | 603 | 760 | 643 | 741 | 741 | 739 | 737 | 737R | 751R | 755R | 740 | 741 | 750 | 751R | 737 | 749 | 751R | 756 | 755 | 754 | 737R | 748R | |
| wB97X-D | 871R | 644R | 792R | 681R | 772R | 772R | 770R | 770R | 770R | 782R | 785R | 771R | 771R | 779R | 783R | 766R | 778R | 782R | 766R | 778R | ||||
| B97D3 | 805R | 574R | 727R | 611R | 706R | 706R | 703R | 699R | 699R | 717R | 720R | 704R | 708R | 716R | 718R | 704R | 715R | 718R | 704R | 715R | ||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 857 | 367 | 1371 | 433 | 1040 | 1252 | 1259 | 1083 | 1352 | 1049 | 1647R | 1356 | 1348 | 1624 | 1124 | 916 | 1647 | 1118 | 1122 | 1099 | 1115 | 1394R | 1012R |
| MP2=FULL | 858 | 367 | 1260 | 630 | 1276 | 1276 | 1282 | 1360 | 1360 | 1128 | 1651R | 1011 | 1368 | 1077 | 1161 | 927 | 1090 | 1166 | 1198 | 1217 | 1171 | 1415R | 1085R | |
| ROMP2 | 836 | 769 | 769 | 609 | 751 | 751 | 749 | 744 | 744 | 758 | 764 | 747 | 745 | 756 | 734 | 761 | 758 | 761 | 733 | 754 | ||||
| MP3 | 1005 | 1205 | dnf | 1169 | 1084 | 1195 | 1328 | 1296 | 1318 | dnf | 1168 | |||||||||||||
| MP3=FULL | 361 | 1174 | 425 | 1227 | 1025 | 1028 | 1103 | 1103 | 1409 | 1448 | 1160 | 1101 | 1250 | 1115 | 1272 | 1412 | 1442 | 1385 | 1113 | 1264 | ||||
| MP4 | dnf | 993 | 1096 | 896 | 1427 | 846 | 814 | dnf | 785 | 866 | 953 | 936 | 948 | 1055 | 864 | |||||||||
| MP4=FULL | dnf | 890 | 893 | 1443 | 822 | dnf | 792 | 928 | 1014 | 1042 | 980 | 1076 | dnf | |||||||||||
| B2PLYP | 1141 | 926 | 770 | 931 | 771 | 771 | 767 | 751 | 751 | 749 | 747R | 755 | 761 | 745 | 747 | 742 | 746 | 744 | 746 | 747R | 743R | |||
| B2PLYP=FULL | 1144 | 927 | 770 | 932 | 771 | 771 | 767 | 751 | 751 | 750 | 748R | 756 | 761 | 746 | 747 | 745 | 748 | 747 | 746 | 747R | 746R | |||
| B2PLYP=FULLultrafine | dnf | 925R | 770R | 931R | 771R | 771R | 767R | 751R | 751R | 751R | 748R | 756R | 761R | 748R | 747R | 746 | 747R | 746R | ||||||
| Configuration interaction | CID | 360 | 1704 | 660 | 781 | 874 | 1261 | 829 | 1414 | 1236 | 1257 | 1227 | 859 | 1395 | ||||||||||
| CISD | 1693 | 623 | 705 | 1376 | 1033 | 713 | 1371 | 1001 | 1018 | 993 | 718 | 1351 | ||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 518 | 775 | 517 | 748 | 821 | 747 | 744 | 1037 | 937 | 790 | 799 | 745 | 776 | 737 | 896 | 1460 | 1306 | 1310 | 737 | 889 | |||
| QCISD(T) | 749 | 742 | 778 | 697 | 699 | 718 | 689 | 714 | 777 | 775 | 777 | 737 | dnf | |||||||||||
| QCISD(T)=FULL | 689 | 683 | 784 | 701 | 726 | 788 | 690 | 1488 | 787 | 738 | dnf | |||||||||||||
| QCISD(TQ) | dnf | dnf | 688 | dnf | dnf | dnf | dnf | dnf | ||||||||||||||||
| QCISD(TQ)=FULL | dnf | dnf | 681 | 767 | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||||||
| Coupled Cluster | CCD | 365 | 1484 | 640 | 892 | 1174 | 1174 | 998 | 1260 | 1228 | 1376 | 1143 | 1071 | 1216 | 1021 | 1195 | 1365 | 1335 | 1354 | 982 | 1192 | |||
| CCSD | 743 | 743 | 740 | 736 | 736 | 1141 | 774 | 955 | 823 | 1126 | 779 | 790 | 1056 | 779 | 771 | 1854 | 770 | 730 | 1048 | |||||
| CCSD=FULL | 1107 | 772 | 781 | 949 | 842 | 1379 | 785 | 801 | 1608 | 786 | dnf | dnf | dnf | 732 | 1524 | |||||||||
| CCSD(T) | 728 | 728 | 725 | 720 | 719 | dnf | 756 | 764 | 737 | 748 | 760 | 716 | 781 | 758 | 753 | 751 | 752 | 715 | 781 | |||||
| CCSD(T)=FULL | 824 | dnf | 763 | 743 | 864 | 727 | 1001 | dnf | dnf | 918 | ||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 377 | 535 | 377 | 528 | 250 | 273 | 546R | ||
| ROHF | 827 | |||||||||
| density functional | BLYP | 704R | ||||||||
| B1B95 | 746 | 779R | ||||||||
| B3LYP | 633 | 730 | 633 | 725 | 608 | 611 | 748R | |||
| B3LYPultrafine | 748R | |||||||||
| B3PW91 | 764R | |||||||||
| mPW1PW91 | 774R | |||||||||
| M06-2X | 787R | |||||||||
| PBEPBE | 729R | |||||||||
| PBEPBEultrafine | 729R | |||||||||
| PBE1PBE | 775R | |||||||||
| HSEh1PBE | 772R | |||||||||
| TPSSh | 755R | |||||||||
| wB97X-D | 676R | 770R | 678R | 765R | 650R | 652R | 785R | |||
| B97D3 | 722R | |||||||||
| Moller Plesset perturbation | MP2 | 455 | 1024 | 446 | 1199 | 414 | 389 | 1153R | ||
| MP2=FULL | 1197R | |||||||||
| ROMP2 | 764 | |||||||||
| MP3 | dnf | |||||||||
| MP3=FULL | 1453 | |||||||||
| MP4 | 979 | |||||||||
| MP4=FULL | 1004 | |||||||||
| B2PLYP | 748R | |||||||||
| B2PLYP=FULL | 748R | |||||||||
| B2PLYP=FULLultrafine | 748R | |||||||||
| Configuration interaction | CID | 1254 | ||||||||
| CISD | 1021 | |||||||||
| Quadratic configuration interaction | QCISD | 789 | ||||||||
| QCISD(T) | 1473 | |||||||||
| QCISD(T)=FULL | 1462 | |||||||||
| Coupled Cluster | CCD | 1375 | ||||||||
| CCSD | 2599 | |||||||||
| CCSD=FULL | 3659 | |||||||||
| CCSD(T) | 2141 |
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