ioChem-BD Browse - Matter Lab: Search

Search

previous
1
...
444
445
446
447
448
449
450
...
522
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-17-ts-t2-t3/3j-iprjohnphos-17-ts-t2-t3-opt 3j-iprjohnphos-17-ts-t2-t3-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-1956.02016299; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-20-ts-t3-t4/3j-iprjohnphos-20-ts-t3-t4-opt 3j-iprjohnphos-20-ts-t3-t4-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-1703.95847434; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-16-t2-h2o/3j-iprjohnphos-16-t2-h2o-opt 3j-iprjohnphos-16-t2-h2o-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-1956.04383815; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-18-t3-boh3/3j-iprjohnphos-18-t3-boh3-opt 3j-iprjohnphos-18-t3-boh3-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-1956.04916293; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-19-t3/3j-iprjohnphos-19-t3-opt 3j-iprjohnphos-19-t3-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-1703.98512911; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-17-ts-t2-t3/3j-iprjohnphos-17-ts-t2-t3-orcasp 3j-iprjohnphos-17-ts-t2-t3-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1953.95600581; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-16-t2-h2o/3j-iprjohnphos-16-t2-h2o-orcasp 3j-iprjohnphos-16-t2-h2o-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1953.97915562; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-18-t3-boh3/3j-iprjohnphos-18-t3-boh3-orcasp 3j-iprjohnphos-18-t3-boh3-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1953.98998693; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-19-t3/3j-iprjohnphos-19-t3-orcasp 3j-iprjohnphos-19-t3-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1702.05424943; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-12-ts-rxt-t1/3j-iprjohnphos-12-ts-rxt-t1-opt 3j-iprjohnphos-12-ts-rxt-t1-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-1879.70573320; Eh

Results 4461-4470 of 5215 (Search time: 0.005 seconds).