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III.F.1. (I.A.4.)

Calculations completed.

Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Geometry optimizations and single point calculations.

Click on an entry for a list of species with completed calculations at that particular method and basis set.
Methods with predefined basis sets
semi-empirical AM1 683
PM3 686
MNDOd 518
composite G1 610
G2MP2 610
G2 613
G3 705
G3B3 687
CBS-Q 502
Group additivity gaw 285
molecular mechanics DREIDING 40
MM3 481
Methods with standard basis sets
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) 6-311+G(3df,2pd) cc-pVDZ cc-pCVDZ aug-cc-pVDZ cc-pVTZ cc-pCVTZ cc-pV(T+d)Z aug-cc-pVTZ aug-cc-pV(T+d)Z cc-pVQZ aug-cc-pVQZ
hartree fock HF 742 774 748 748 783 747 778 747 737 740 228 16 736 45 693 711 45 6 718 5 276 191
ROHF 18 106 85 26 107 107 109 107 20 21 9   95   13 95     11      
density functional BLYP 685 745 588 746 739 748 747 590 730 732 5   700   653 676     1      
B1B95 726 737 745 750 720 747 755 744 743 725 1   742 6 693 735 6 4 5 3 2 2
B3LYP 731 766 744 746 774 748 779 746 735 725 634 15 738 40 687 696 38 4 408 3 194 192
B3LYPultrafine   14     688   14       2 14             14      
B3PW91 687 745 745 747 738 745 750 740 735 730 5   698   655 696     1      
mPW1PW91 744 745 744 742 743 740 744 742 734 733 5   689   644 732     2     1
PBEPBE 686 748 746 740 751 743 753 743 736 739 650 15 691 1 656 728 1 1 362      
PBEPBEultrafine   13     705   13         13             13      
Moller Plesset perturbation MP2FC 681 772 742 742 776 745 772 724 736 725 33 14 733 70 419 541 71 6 202 5 4 3
MP2FU 83 485 194 195 746 583 583 733 731 95 5   433 70 232 185 71 6 31 5 1 2
MP3         677               15 10 1 14 9 1 1 1    
MP4 28 197 38 31 386 12 13 169 35 28 23   10 10 15 14 10 1 14 1    
Configuration interaction CID 17 150 122 122 574 19 17 279 38 26 4   15     61            
CISD 17 347 121 121 566 206 18 118 37 25 4   16     61            
Quadratic configuration interaction QCISD 60 586 160 197 575 532 486 461 392 74 6   343   4 107     2      
QCISD(T) 3 30 20 31 321 77 88 178 31 14 6   70   7 76     3      
Coupled Cluster CCD 63 241 172 196 556 233 209 334 77 78 9   337 23 8 105 23 4 5 3 1 1
CCSD 1 23 33 25 360 77 90 173 30 15 24   67 10 19 69 10 1 17 1    
CCSD(T) 3 41 31 34 405 222 107 186 34 21 115 6 151 70 109 216 71 6 108 5 2 2
CCSD(T)=FULL         77   1 2         70 69 45 73 72 6 45 6 1 1
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 739 702 742 708 745 749
ROHF 2   2   2 2
density functional B1B95 765 731 2 2 2 2
B3LYP 739 695 739 695 743 738
B3LYPultrafine       1 1  
PBEPBE 1   1   1 1
Moller Plesset perturbation MP2FC 731 694 736 699 749 744
MP2FU 3 1 3 1 3 3
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ aug-cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* 411 580 284 670 192
MP2FC// B3LYP/6-31G* 365 692 281 398 190
MP2FC// MP2FC/6-31G* 345 390 694 467 16
MP4// HF/6-31G* 403 268 16 395 15
MP4// B3LYP/6-31G* 20 394 15 393 15
MP4// MP2/6-31G* 345 54 15 391 15
Coupled Cluster CCSD// HF/6-31G* 220 406 191 325 157
CCSD(T)// HF/6-31G* 222 405 194 330 159
CCSD// B3LYP/6-31G* 341 275 133 186 16
CCSD(T)// B3LYP/6-31G* 360 280 138 192 18
CCSD// MP2FC/6-31G* 345 280 366 310 16
CCSD(T)// MP2FC/6-31G* 347 279 388 297 17
Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp 11 11 11 11 11
HF_cp_opt 15 15 15 12 15
density functional B3LYP_cp 11 11 11 11 11
B3LYP_cp_opt 15 15 15 12 12
B3LYPultrafine_cp 11 11 11 11 11
B3LYPultrafine_cp_opt 11 11 11 11 11
PBEPBE_cp 11 11 11 11 11
PBEPBE_cp_opt 14 15 15 13 13
PBEPBEultrafine_cp 11 11 11 11 11
PBEPBEultrafine_cp_opt 11 11 11 11 11
Moller Plesset perturbation MP2_cp 11 11 11 11 11
MP2_cp_opt 14 15 14 11 8
Coupled Cluster CCSD(T)_cp 11 11 10 2 2
CCSD(T)_cp_opt 2 4 4 3 1
Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Barriers to internal rotation and inversion

Methods with predefined basis sets
semi-empirical AM1 108
PM3 106
molecular mechanics AMBER 1
DREIDING 30
UFF 2
Methods with standard basis sets
3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* cc-pVDZ aug-cc-pVDZ cc-pVTZ
hartree fock HF 114 1 117 1 117 1 9 1 88
ROHF 2   2   2       1
density functional BLYP     1            
B3LYP 108 1 115   109 1 4 1 72
PBEPBE     1     1     1
Moller Plesset perturbation MP2FC 105   113   108   5   57
Coupled Cluster CCD     2   1        
CCSD(T)     6   1       1
Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Transition States

Methods with predefined basis sets
semi-empirical AM1 7
PM3 8
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ aug-cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF 11 13 12 11 11 11 11 9
ROHF   1            
density functional B3LYP 9 10 10 9 8 8 9 7
mPW1PW91 8 10 10 9 8 8 7 5
Moller Plesset perturbation MP2FC 8 10 11 10 10 9 10 5
Quadratic configuration interaction QCISD 8 9 9 7 7 7 5 1
Coupled Cluster CCD 9 8 9 7 7 6 7 2
CCSD 5 6 5 2 3 2 2 2
CCSD(T) 6 5 6 2 5 3 3 2
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ aug-cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* 3 3 3 3 1
MP2FC// B3LYP/6-31G* 1 1 1 1 1
Coupled Cluster CCSD(T)// HF/6-31G* 1 1 1 1 1
Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Ions

Methods with predefined basis sets
Methods with standard basis sets
6-31G*
hartree fock HF 612
Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Total number of calculations completed: 144140

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.