ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jul-2023	19_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-381.810743821; Eh
28-Jul-2023	4_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-290.111340482; Eh
27-Jul-2023	INT3	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-2394.80198317; Eh
27-Jul-2023	mechanism2_INT4	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-2394.33039141; 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_TS1	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM062X	DEF2SVP	-1897.79102597; Eh
27-Jul-2023	mechanism2_TS2	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM062X	DEF2SVP	-2394.77121532; Eh
27-Jul-2023	24_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-707.445760068; Eh
27-Jul-2023	17_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-553.296920372; Eh
27-Jul-2023	9_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-368.163756373; Eh

Results 481-490 of 531 (Search time: 0.001 seconds).