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Browsing by Author Ahmed, Yusef

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Jul-2026	10_E2	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	mpw1pw91	6-31G(D,P)	-586.304560875; Eh
20-Jul-2026	10_E2-F2	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	mpw1pw91	6-31G(D,P)	-586.289611175; Eh
20-Jul-2026	10_F2	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	mpw1pw91	6-31G(D,P)	-586.306692673; Eh
28-Jul-2023	10_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-289.647076902; Eh
27-Jul-2023	10_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-289.647076902; Eh
28-Jul-2023	10_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-290.123542655; Eh
27-Jul-2023	10_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-290.123542655; Eh
20-Jul-2026	11_H2	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	mpw1pw91	6-31G(D,P)	-781.625124239; Eh
20-Jul-2026	11_H2-I1	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	mpw1pw91	6-31G(D,P)	-781.609851192; Eh
20-Jul-2026	11_I1	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	mpw1pw91	6-31G(D,P)	-781.635687365; Eh
27-Jul-2023	11_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-420.353161435; Eh
28-Jul-2023	11_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-420.353161435; Eh
28-Jul-2023	11_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-420.768467844; Eh
27-Jul-2023	11_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-420.768467844; Eh
20-Jul-2026	12_1a'	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	mpw1pw91	6-31G(D,P)	-390.940640639; Eh
20-Jul-2026	12_1a'-2a'	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	mpw1pw91	6-31G(D,P)	-390.896462252; Eh
20-Jul-2026	12_2a'	Lin, Audrey; Ahmed, Yusef; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	mpw1pw91	6-31G(D,P)	-390.941295635; Eh
27-Jul-2023	12_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-384.446922767; Eh
28-Jul-2023	12_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-384.446922767; Eh
27-Jul-2023	12_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-384.869628449; Eh

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