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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Jul-2023	1c	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-470.236356899; Eh
5-Jul-2023	3c	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-470.250777117; Eh
5-Jul-2023	A	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60878400; Eh
5-Jul-2023	B	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60303733; Eh
5-Jul-2023	C	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.58994323; Eh
5-Jul-2023	D	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.59755433; Eh
5-Jul-2023	E	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.61180262; Eh
5-Jul-2023	F	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.61211475; Eh
5-Jul-2023	G	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.58814880; Eh
5-Jul-2023	H	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60184020; Eh
5-Jul-2023	I	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60704751; Eh
5-Jul-2023	initial_crystal_structure	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7493.33635152; Eh
5-Jul-2023	J	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60988750; Eh
5-Jul-2023	TS_AB	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	DEF2SVP	-7963.59367270; Eh
5-Jul-2023	TS_BDconf	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	DEF2SVP	-7963.59318783; Eh
5-Jul-2023	TS_BHconf	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.58597844; Eh
5-Jul-2023	TS_CD	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	DEF2SVP	-7963.58936446; Eh
5-Jul-2023	TS_EF	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	DEF2SVP	-7963.60465656; Eh
5-Jul-2023	TS_GH	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	DEF2SVP	-7963.58772664; Eh
5-Jul-2023	TS_IJ	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60148542; Eh

Showing results 1 to 20 of 21 next >