ioChem-BD Browse - Matter Lab: Search

Search

previous
1
...
582
583
584
585
586
587
588
...
593
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jan-2025	/3y-me4tbuxphos/3y-me4tbuxphos-82-ts-t2-t3-4mps/3y-me4tbuxphos-82-ts-t2-t3-4mps-opt 3y-me4tbuxphos-82-ts-t2-t3-4mps-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2544.46838320; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-41-p1-boh3/3j-iprjohnphos-41-p1-boh3-opt 3j-iprjohnphos-41-p1-boh3-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-2919.27981777; Eh
	26-Jan-2025	/3i-pad3/3i-pad3-23-ts-c5-c6/3i-pad3-23-ts-c5-c6-opt 3i-pad3-23-ts-c5-c6-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2425.66279733; Eh
	26-Jan-2025	/9b-cptjohnphos/9b-cptjohnphos-04-ts-c1-c2/9b-cptjohnphos-04-ts-c1-c2-orcasp 9b-cptjohnphos-04-ts-c1-c2-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2032.02337337; Eh
	26-Jan-2025	/3m-cyjohnphos/3m-cyjohnphos-16-t2-h2o/3m-cyjohnphos-16-t2-h2o-orcasp 3m-cyjohnphos-16-t2-h2o-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2186.69255767; Eh
	26-Jan-2025	/9f-pcpr3/9f-pcpr3-43-t3-lig/9f-pcpr3-43-t3-lig-orcasp 9f-pcpr3-43-t3-lig-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2047.09302746; Eh
	26-Jan-2025	/3r-xphos/3r-xphos-33-ts-rxt-ya/3r-xphos-33-ts-rxt-ya-orcasp 3r-xphos-33-ts-rxt-ya-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2462.99314213; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-09-c3/3j-iprjohnphos-09-c3-orcasp 3j-iprjohnphos-09-c3-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1702.06548894; Eh
	26-Jan-2025	/3q-ruphos/3q-ruphos-05-c2/3q-ruphos-05-c2-orcasp 3q-ruphos-05-c2-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2495.64630481; Eh
	26-Jan-2025	/9c-etjohnphos/9c-etjohnphos-40-ts-t2-p1/9c-etjohnphos-40-ts-t2-p1-opt 9c-etjohnphos-40-ts-t2-p1-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2762.30757669; Eh

Results 5841-5850 of 5927 (Search time: 0.003 seconds).