ioChem-BD Browse - UdG: Search

Search

previous
1
2
3
4
5
6
7
...
10
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Jul-2022	min_RR	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99006817; Eh
	2-Nov-2020	/DGPC CAS_DGPC_ES	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-263.6769711; Eh
	28-Jul-2022	min_SS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99747376; Eh
	28-Jul-2022	dmbutanoic_TSIII-IV_carbonyl-S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.2797171; Eh
	28-Jul-2022	dmbutanoic_TSIII-IV_oxyl-S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.2606277; Eh
	2-Nov-2020	/DPC/re-position CAS_DPC_re-position_TS_H1	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-259.6873073; Eh
	2-Nov-2020	/DPC/re-position CAS_DPC_re-position_P_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-113.8205678; Eh
	28-Jul-2022	dmbutanoic_TSIII-IV_oxyl-S2	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.2586345; Eh
	28-Jul-2022	dmbutanoic_TSIV-IV_direct-S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.3054923; Eh
	2-Nov-2020	/DPC/re-position CAS_DPC_re-position_S	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-266.3138109; Eh

Results 31-40 of 100 (Search time: 0.0 seconds).