ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
2
3
4
5
6
7
...
12
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	DMF_sp2_ts_pdpf3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.02172592; Eh
	3-Oct-2019	DMF_sp2_ts_pdph3_s_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.17863695; Eh
	3-Oct-2019	DMF_sp2_ts_pdph3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.16172939; Eh
	3-Oct-2019	DMF_sp2_ts_pdpf32_c_trans2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01532782; Eh
	3-Oct-2019	DMF_sp2_ts_pdpf32_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01532789; Eh
	3-Oct-2019	DMF_sp2_ts_pdph32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3617.33189772; Eh
	3-Oct-2019	DMF_sp2_ts_pdpf3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.01893693; Eh
	3-Oct-2019	DMF_sp2_ts_pdpme3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15736898; Eh
	3-Oct-2019	water_sp2_ts_pdpf3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.02208837; Eh
	3-Oct-2019	THF_sp2_ts_pdpph3_c_trans2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.33100747; Eh

Results 31-40 of 111 (Search time: 0.001 seconds).