ioChem-BD Browse - Barcelona Supercomputing Center: 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.
	22-Nov-2022	Parent_33_TS_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RMN15	DEF2SVP	-1491.35705205; Eh
	22-Nov-2022	OH_C4_35_TS2_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-1566.46486117; Eh
	22-Nov-2022	DMA_C2-C6_35_TS1_MN15_def2-QZVPP_gas	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2QZVPP	-1760.64018077; Eh
	22-Nov-2022	DMA_C2-C6_35_TS1_MN15_def2-QZVPP_SMD_chloroform	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2QZVPP	-1760.67880240; Eh
	22-Nov-2022	DMA_C2-C5_35_TS2_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RMN15	DEF2SVP	-1758.75026509; Eh
	22-Nov-2022	SCH3_C2-C5_35_TS1_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-2365.67242474; Eh
	22-Nov-2022	CH3_C4_33_TS2_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-1530.59971899; Eh
	22-Nov-2022	OCH3_C4_33_TS2_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-1605.68722323; Eh
	22-Nov-2022	SH_C2-C6_35_TS2_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-2287.22313898; Eh
	22-Nov-2022	OCH3_C2-C6_33_TS_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-1719.97948980; Eh

Results 31-40 of 96 (Search time: 0.002 seconds).