samples-publish250325

ID	Title	UID	File_PrimaryData	Link_PrimaryData	Checksum_PrimaryData	Scientist	Software	Type	Parent	MolecularStructure	Protocol	TotalEnergy	TotalEnergyUnits	HOMOEnergy	HOMOEnergyUnits	LUMOEnergy	LUMOEnergyUnits	Charge	Multiplicity	LevelofTheory	BasisSet
ID	Title	UID	File_PrimaryData	Link_PrimaryData	Checksum_PrimaryData	Scientist	Software	Type	Parent	MolecularStructure	Protocol	TotalEnergy	TotalEnergyUnits	HOMOEnergy	HOMOEnergyUnits	LUMOEnergy	LUMOEnergyUnits	Charge	Multiplicity	LevelofTheory	BasisSet
65760	D.SIM-250304SWA-1	D.SIM-250304SWA-1	2p1.out	https://zenodo.org/records/14968746/files/2p1.out?download=1	b47574dd3f1258216628ef6414793dec	Zhewen Guo	Gausssian 09	Density Functional Theory	CHM-250304SWA-9	https://zenodo.org/records/14968746/files/2p1.png?download=1	https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf	-474.662444428	Hartree	4.39191	eV	4.50274	eV	0	1	P OPT B3LYP/6-31G* EM=GD3	6-31G*
65761	D.SIM-250304SWA-2	D.SIM-250304SWA-2	3p.out	https://zenodo.org/records/14968746/files/3p.out?download=1	22dc74a6fc428b4f46fe0122d46a4f42	Zhewen Guo	Gausssian 09	Density Functional Theory	CHM-250304SWA-3; CHM-250304SWA-4; CHM-230224SWA-18	Not specified	https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf	-938.323775869	Hartree	4.49962	eV	4.7447	eV	0	1	P OPT B3LYP/6-31G(D) EM=GD3	6-31G(D)
65762	D.SIM-250304SWA-3	D.SIM-250304SWA-3	NDMA.out	https://zenodo.org/records/14968746/files/NDMA.out?download=1	abba56870c91d53b3ac5cff7b697a4b9	Zhewen Guo	Gausssian 09	Density Functional Theory	CHM-230224SWA-18	Not specified	https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf	-264.478809664	Hartree	4.21183	eV	4.34341	eV	0	1	OPT B3LYP/6-31G* EM=GD3	6-31G*
65763	D.SIM-250304SWA-4	D.SIM-250304SWA-4	P1-G.out	https://zenodo.org/records/14968746/files/P1-G.out?download=1	27bcde083a220990820cbcb8cdccf4b9	Zhewen Guo	Gausssian 09	Density Functional Theory	CHM-250304SWA-10	https://zenodo.org/records/14968746/files/P1-G.png?download=1	https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf	-728.127446279	Hartree	4.45831	eV	4.7528	eV	0	1	OPT B3LYP/6-31G* EM=GD3	6-31G*
65764	D.SIM-250304SWA-5	D.SIM-250304SWA-5	P1.out	https://zenodo.org/records/14968746/files/P1.out?download=1	a591559abcf639de19b8ff96a5e60338	Zhewen Guo	Gausssian 09	Density Functional Theory	CHM-250304SWA-10	Not specified	https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf	-0.215202919299	Hartree	0.25907	eV	0.26096	eV	0	1	OPT PM6	Not specified
65765	D.SIM-250304SWA-6	D.SIM-250304SWA-6	P2-G.out	https://zenodo.org/records/14968746/files/P2-G.out?download=1	d78aff10b67fe02a457bf23eda9e8458	Zhewen Guo	Gausssian 09	Density Functional Theory	CHM-250304SWA-10	Not specified	https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf	-728.127186313	Hartree	4.4477	eV	4.73842	eV	0	1	OPT B3LYP/6-31G* EM=GD3	6-31G*
65766	D.SIM-250304SWA-7	D.SIM-250304SWA-7	P2.out	https://zenodo.org/records/14968746/files/P2.out?download=1	a3b0ba82366ec775ecab43f2537d0c7e	Zhewen Guo	Gausssian 09	Density Functional Theory	CHM-250304SWA-10	Not specified	https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf	-0.211198693936	Hartree	0.2622	eV	0.26758	eV	0	1	OPT PM6 G09DEFAULTS	Not specified
65767	D.SIM-250304SWA-8	D.SIM-250304SWA-8	P3.out	https://zenodo.org/records/14968746/files/P3.out?download=1	22144379d16d8882f6f7f6e5590be78f	Zhewen Guo	Gausssian 09	Density Functional Theory	CHM-250304SWA-10	Not specified	https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf	-0.216255705774	Hartree	0.25158	eV	0.25352	eV	0	1	OPT PM6 G09DEFAULTS	Not specified