Phosphine | H₃P | MD Topology | NMR | X-Ray

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Molecule Type	heteromolecule
Residue Name (RNME)	2N0E
Formula	H₃P
IUPAC InChI Key	XYFCBTPGUUZFHI-UHFFFAOYSA-N
IUPAC InChI	InChI=1S/H3P/h1H3
IUPAC Name	phosphane λ¹-phosphane
Common Name	Phosphine
Canonical SMILES (Daylight)	P
Number of atoms	4
Net Charge	0
Forcefield	multiple
Molecule ID	30598
ChemSpider ID	22814
ChEMBL ID	2227836
Visibility	Public
Molecule Tags	ATB3.0 validation Marenich et al. phosphine

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Processing Stage		Template	Semi-Empirical QM (QM0)	DFT QM (QM1)	DFT Hessian QM (QM2)
Calculation		None	Energy Minization	Energy Minization	Hessian
Level of Theory		None	Semi-Empirical / SCF	DFT (B3LYP/6-31G*)	DFT (B3LYP/6-31G*)
Default Size Limit (Atoms)		2000	500	50	40
Content of MD Topology
Charges Derived From		None	MOPAC	Merz-Singh-Kollman	Merz-Singh-Kollman
Geometry		User Provided	Optimized	Optimized	Optimized
Non-Bonded Interactions	Bonds	Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.			Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
	Angles
	Dihedrals

Current Processing State	Completed
Total Processing Time	2:19:55 (hh:mm:ss)

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