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Browsing by Author montilla, marc

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Showing results 1 to 16 of 16

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Feb-2023	Compound3_1Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3866.99685704; Eh
	9-Feb-2023	Compound3_2Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3874.40213934; Eh
	9-Feb-2023	Compound4_1Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3395.50925196; Eh
	9-Feb-2023	Compound4_2Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3402.91626469; Eh
	9-Feb-2023	Compound5_1Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	RB3LYP	DEF2SVP	-3866.97828165; Eh
	9-Feb-2023	Compound5_2Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3874.40798888; Eh
	9-Feb-2023	Compound6_1Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3395.51738378; Eh
	9-Feb-2023	Compound6_2Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3402.95733330; Eh
	23-Jul-2021	Coupled	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-2682.5146951; Eh
	23-Jul-2021	Nitrenoid	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-2792.0176759; Eh
	23-Jul-2021	Reactant_complex	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-2792.0313051; Eh
	23-Jul-2021	Ring	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-2682.4898825; Eh
	23-Jul-2021	Secondary_N2	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-109.5504015; Eh
	23-Jul-2021	TS1	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-2791.9900957; Eh
	23-Jul-2021	TS2	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-2682.4602956; Eh
	23-Jul-2021	TS3	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-2682.471094; Eh

Showing results 1 to 16 of 16