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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jul-2023	lysine_mechanism_INT1	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-2394.76437553; Eh
28-Jul-2023	20_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-225.970470546; Eh
28-Jul-2023	12_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-384.869628449; Eh
28-Jul-2023	6_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-329.376772029; Eh
28-Jul-2023	3_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-329.364926971; Eh
28-Jul-2023	22_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-562.113102316; Eh
28-Jul-2023	23_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-326.533174367; Eh
27-Jul-2023	zundel_cation	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-153.124368779; Eh
27-Jul-2023	mechanism1_INT4	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-1898.28292228; Eh
27-Jul-2023	22_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-562.573183748; Eh

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