ioChem-Find: High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-81

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
//tpssh_molsimps Cr_3a1_29//tpssh_molsimps/Cr_3a1_29 VAC//tpssh_molsimps/Cr_3a1_29/VAC HS Cr_3a1_29_VAC_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1361.01371390; Eh
//tpssh_molsimps Cr_3a1_29//tpssh_molsimps/Cr_3a1_29 OOH//tpssh_molsimps/Cr_3a1_29/OOH HS Cr_3a1_29_OOH_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1512.01541636; Eh
//tpssh_molsimps Cr_31a_19//tpssh_molsimps/Cr_31a_19 OH//tpssh_molsimps/Cr_31a_19/OH HS Cr_31a_19_OH_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1681.54443694; Eh
//tpssh_molsimps Cr_31a_19//tpssh_molsimps/Cr_31a_19 oxo Cr_31a_19_O	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1680.88990182; Eh
//tpssh_molsimps Cr_31a_19//tpssh_molsimps/Cr_31a_19 VAC//tpssh_molsimps/Cr_31a_19/VAC HS Cr_31a_19_VAC_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1605.69494795; Eh
//tpssh_molsimps Cr_31a_19//tpssh_molsimps/Cr_31a_19 oxo5 Cr_31a_19_O5	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1680.68819630; Eh
//tpssh_molsimps Cr_31a_19//tpssh_molsimps/Cr_31a_19 OOH//tpssh_molsimps/Cr_31a_19/OOH HS Cr_31a_19_OOH_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1756.68059353; Eh
//tpssh_molsimps Ru_31a_9_//tpssh_molsimps/Ru_31a_9_ OH//tpssh_molsimps/Ru_31a_9_/OH LS Ru_31a_9_OH_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1596.34545791; Eh
//tpssh_molsimps Ru_31a_9_//tpssh_molsimps/Ru_31a_9_ VAC//tpssh_molsimps/Ru_31a_9_/VAC LS Ru_31a_9_VAC_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1520.50392542; Eh
//tpssh_molsimps Ru_31a_9_//tpssh_molsimps/Ru_31a_9_ OOH//tpssh_molsimps/Ru_31a_9_/OOH LS Ru_31a_9_OOH_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1671.48872607; Eh
//tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 OH//tpssh_molsimps/Ru_31a_27/OH LS Ru_31a_27_OH_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1460.39963428; Eh
//tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 oxo Ru_31a_27_O_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1459.76091507; Eh
//tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 VAC//tpssh_molsimps/Ru_31a_27/VAC LS Ru_31a_27_VAC_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1384.56514331; Eh
//tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 oxo5 Ru_31a_27_O5	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1459.55328393; Eh
//tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 OOH//tpssh_molsimps/Ru_31a_27/OOH LS Ru_31a_27_OOH_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1535.54100454; Eh
//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OH//tpssh_molsimps/Fe_31a_18/OH LS Fe_31a_18_OH_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1569.60179339; Eh
//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OH//tpssh_molsimps/Fe_31a_18/OH HS Fe_31a_18_OH_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1569.60091646; Eh
//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 oxo//tpssh_molsimps/Fe_31a_18/oxo LS Fe_31a_18_O_LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1568.95814955; Eh
//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 oxo//tpssh_molsimps/Fe_31a_18/oxo HS Fe_31a_18_O_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1568.94498162; Eh
//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 VAC//tpssh_molsimps/Fe_31a_18/VAC HS Fe_31a_18_VAC_HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	UTPSSh	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1493.78724841; Eh