pymolpro
Contents:
pymolpro
Database library
Bak2000 atomisations
Bak2000 reactions
GMTKN30 BHPERI
GMTKN30 DARC
GMTKN30 DC9
GMTKN30 O3ADD6
GMTKN55 ACONF
GMTKN55 ADIM6
GMTKN55 AHB21
GMTKN55 AL2X6
GMTKN55 ALK8
GMTKN55 ALKBDE10
GMTKN55 Amino20x4
GMTKN55 BH76
GMTKN55 BH76RC
GMTKN55 BHDIV10
GMTKN55 BHPERI
GMTKN55 BHROT27
GMTKN55 BSR36
GMTKN55 BUT14DIOL
GMTKN55 C60ISO
GMTKN55 CARBHB12
GMTKN55 CDIE20
GMTKN55 CHB6
GMTKN55 DARC
GMTKN55 DC13
GMTKN55 DIPCS10
GMTKN55 FH51
GMTKN55 G21EA
GMTKN55 G21IP
GMTKN55 G2RC
GMTKN55 HAL59
GMTKN55 HEAVY28
GMTKN55 HEAVYSB11
GMTKN55 ICONF
GMTKN55 IDISP
GMTKN55 IL16
GMTKN55 INV24
GMTKN55 ISO34
GMTKN55 ISOL24
GMTKN55 MB16-43
GMTKN55 MCONF
GMTKN55 NBPRC
GMTKN55 PA26
GMTKN55 PArel
GMTKN55 PCONF21
GMTKN55 PNICO23
GMTKN55 PX13
GMTKN55 RC21
GMTKN55 RG18
GMTKN55 RSE43
GMTKN55 S22
GMTKN55 S66
GMTKN55 SCONF
GMTKN55 SIE4x4
GMTKN55 TAUT15
GMTKN55 UPU23
GMTKN55 W4-11
GMTKN55 WATER27
GMTKN55 WCPT18
GMTKN55 YBDE18
Karton CRBH20
Minnesota 2019 2pIsoE4
Minnesota 2019 3dEE8
Minnesota 2019 4dAEE5
Minnesota 2019 4pIsoE4
Minnesota 2019 ABDE13
Minnesota 2019 AE17
Minnesota 2019 AEE15
Minnesota 2019 AL2X6
Minnesota 2019 ASNC2
References
Molecules
Minnesota 2019 BHDIV10
Minnesota 2019 BHPERI26
Minnesota 2019 BHROT27
Minnesota 2019 DC9
Minnesota 2019 DGH4
Minnesota 2019 DGL6
Minnesota 2019 DIPCS10
Minnesota 2019 DM79
Minnesota 2019 EA13
Minnesota 2019 EE23
Minnesota 2019 EE69
Minnesota 2019 EEA11
Minnesota 2019 EEAroT5
Minnesota 2019 EER5
Minnesota 2019 HC7
Minnesota 2019 HEAVYSB11
Minnesota 2019 HTBH38
Minnesota 2019 IP23
Minnesota 2019 ISOL6
Minnesota 2019 LRCTEE2
Minnesota 2019 LRCTEE9
Minnesota 2019 MR-MGM-BE4
Minnesota 2019 MR-MGN-BE17
Minnesota 2019 MR-TM-BE12
Minnesota 2019 MR-TMD-BE3
Minnesota 2019 NCCE30
Minnesota 2019 NGD21
Minnesota 2019 NHTBH38
Minnesota 2019 NaCl
Minnesota 2019 PA8
Minnesota 2019 PX13
Minnesota 2019 S66 0.90
Minnesota 2019 S66 0.95
Minnesota 2019 S66 1.00
Minnesota 2019 S66 1.05
Minnesota 2019 S66 1.10
Minnesota 2019 S66 1.25
Minnesota 2019 S66 1.50
Minnesota 2019 S66 2.00
Minnesota 2019 S66 A
Minnesota 2019 S66 B
Minnesota 2019 SIE4x4
Minnesota 2019 SMAE3
Minnesota 2019 SR-MGM-BE8
Minnesota 2019 SR-MGN-BE107
Minnesota 2019 SR-TM-BE15
Minnesota 2019 TMBH22
Minnesota 2019 TMDBL10
Minnesota 2019 TSG48
Minnesota 2019 WCCR10
Minnesota 2019 YBDE18
Minnesota 2019 pEE5
Minnesota 2019 pTC13
Weizmann W411 BDE 99
Weizmann W411 HAT 707
Weizmann W411 ISOMERIZATION 20
Weizmann W411 SN 13
Weizmann W411 TAE 140
Weizmann W411 TAE MR 16
Weizmann W411 TAEnonMR 124
benchmarks N2minimal
sample
Examples
Indices
Everything
Module Index
pymolpro
Database library
Minnesota 2019 ASNC2
View page source
Minnesota 2019 ASNC2
References
Geometries for Minnesota Database 2019:
https://doi.org/10.13020/217y-8g32
Molecules
1A1D 2A1N A_1A1D A_2A1N D_1A1D N_2A1N