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Showing results 21 to 40 of 170 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Feb-2023	/anion_SPh 35_anion_a	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.32059248; Eh
13-Feb-2023	/anion_SPh 35_anion_b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.32227450; Eh
13-Feb-2023	/anion_SPh 38_anion_a	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.31040907; Eh
13-Feb-2023	/anion_SPh 38_anion_b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.31098899; Eh
13-Feb-2023	/anion_SPh 39_anion_a	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.32919013; Eh
13-Feb-2023	/anion_SPh 39_anion_b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.32809908; Eh
13-Feb-2023	/anion_SPh 40_anion_a	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.29909494; Eh
13-Feb-2023	/anion_SPh 40_anion_b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.29909494; Eh
13-Feb-2023	/anion_SPh 41_anion_a	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.33861037; Eh
13-Feb-2023	/anion_SPh 41_anion_b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.33780172; Eh
13-Feb-2023	/anion_SPh 42_anion_a	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.30994719; Eh
13-Feb-2023	/anion_SPh 42_anion_b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.31087534; Eh
13-Feb-2023	/base-driven_skeletal_rearrangements_/anion10 10	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-654.277076908; Eh
13-Feb-2023	/base-driven_skeletal_rearrangements_/anion10 10_anion	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-653.732961954; Eh
13-Feb-2023	/base-driven_skeletal_rearrangements_/anion10 10_anion_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-1526.71017826; Eh
13-Feb-2023	/base-driven_skeletal_rearrangements_/anion10 10_anion_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-653.724538668; Eh
13-Feb-2023	/base-driven_skeletal_rearrangements_/anion10 12_anion	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-653.741373274; Eh
13-Feb-2023	/base-driven_skeletal_rearrangements_/anion10 HDMS	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-872.971643342; Eh
13-Feb-2023	/base-driven_skeletal_rearrangements_/anion10 HDMS-	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-872.431874692; Eh
13-Feb-2023	/base-driven_skeletal_rearrangements_/anion14 14_anion_A	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-653.741017024; Eh

Showing results 21 to 40 of 170 < previous next >