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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Jul-2023	mechanism2_INT4	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-2394.33039141; Eh
27-Jul-2023	mechanism1_INT2	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-1897.82208070; Eh
27-Jul-2023	mechanism2_TS1	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM062X	DEF2SVP	-2394.74465236; Eh
27-Jul-2023	mechanism1_TS2	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM062X	DEF2SVP	-1898.24586762; Eh
27-Jul-2023	zundel_cation	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-153.124368779; Eh
27-Jul-2023	24_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-707.445760068; Eh
27-Jul-2023	20_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-225.970470546; Eh
27-Jul-2023	12_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-384.869628449; Eh
27-Jul-2023	15_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-232.580678524; Eh
27-Jul-2023	mechanism2_INT5	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-2394.76072107; Eh

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