---------------------- --GRRM-GDSP 02-- ---------[ HELP : Usage ] 





Atom Compound  EQ TS Calculation Level




3 CO232B3LYP/6-31G(D)


3 CS233B3LYP/6-31G(D)


3 HCN21B3LYP/6-31G(D)


3 H2O34UB3LYP/6-31G(DP) UpDC=20 DownDC=20


3 H2S34UB3LYP/6-31G(DP) UpDC=15 DownDC=15




4 BCNO1325B3LYP/6-31G(D)


4 CN2O1233B3LYP/6-31G(D)


4 HCNO918B3LYP/6-31G(D)


4 HCNS1019B3LYP/6-31G(D)


4 HCClO915B3LYP/6-31G(D)


4 H2C221B3LYP/6-31G(D)


4 H2CO412MP2/6-31G


4 H2CO59B3LYP/6-31G


4 H2CO510B3LYP/6-31G(D)


4 H2CO710B3LYP/6-31G(D) SC-AFIR2 ReStruct


4 H2CO812B3LYP/D95V(D) UpDC=16 DownDC=16


4 H2CO2162UB3LYP/6-31G UpDC=20 DownDC=20


4 H2CO512B3LYP-D3/aug-cc-pVTZ


4 H2CS46B3LYP/6-31G(D)


4 H2N234B3LYP/6-31G(D)


4 H2O225B3LYP/6-31G(D)


4 H2OS37B3LYP/6-31G(D)


4 H2S225B3LYP/6-31G(D)


4 H3N11B3LYP/6-31G(D)


4 H3P12B3LYP/6-31G(D)


4 N424B3LYP/6-31G(D)




5 BCNOS123441B3LYP/6-31G(D)


5 BCNOS127458B3LYP/6-31G(D) SC-AFIR2 ReStruct


5 CAlSiPS80319B3LYP/6-31G(D)


5 CN2O231112B3LYP/6-31G(D)


5 HCN31977B3LYP/6-31G(D)


5 HC2NO49191B3LYP/6-31G(D)


5 HC3N1133B3LYP/6-31G(D)


5 H2CO21446B3LYP/6-31G(D)


5 H2CO22245B3LYP/6-31G(D) SC-AFIR2 RePath ReStruct


5 H2C2O1232B3LYP/6-31G(D)


5 H2C2S1338B3LYP/6-31G(D)


5 H2CS21553B3LYP/6-31G(D)


5 H2CNCl2058B3LYP/6-31G(D)


5 H2N2O2072B3LYP/6-31G(D)


5 H3CN315B3LYP/6-31G(D)


5 H3NO515B3LYP/6-31G(D)


5 H3OCl312B3LYP/6-31G(D)


5 H4C11B3LYP/6-31G(D)




6 HC2NO22171054B3LYP/6-31G(D)


6 H2CO330155B3LYP/6-31G(D)


6 H2C2N263343B3LYP/6-31G(D)


6 H2C2O249215B3LYP/6-31G(D)


6 H2C2Cl21869B3LYP/6-31G(D)


6 H2C3O36161B3LYP/6-31G(D)


6 H2C41542B3LYP/6-31G(D)


6 H3CNO29157B3LYP/6-31G(D)


6 H3C2Cl1246B3LYP/6-31G(D)


6 H3C2N1969B3LYP/6-31G(D)


6 H3N3949B3LYP/6-31G(D)


6 H4C228B3LYP/6-31G(D)


6 H4CO214B3LYP/6-31G(D)


6 H4N239B3LYP/6-31G(D)




7 H2C2O31791077B3LYP/6-31G(D)


7 H2C3O22031117B3LYP/6-31G(D)


7 H3CNO21571021B3LYP/6-31G(D)


7 H3C3N70431B3LYP/6-31G(D)


7 H3N3O96631B3LYP/6-31G(D)


7 H4CN220141B3LYP/6-31G(D)


7 H4CO21149B3LYP/6-31G(D)


7 H4C2O1595B3LYP/6-31G(D)


7 H4C3825B3LYP/6-31G


7 H4C3725B3LYP/6-31G(D)


7 H4C31431B3LYP/6-31G(D) SC-AFIR2 ReStruct


7 H5CN211B3LYP/6-31G(D)




8 H2C2O45813932B3LYP/6-31G(D)


8 H3CNO36765181B3LYP/6-31G(D)


8 H4C2O2118782B3LYP/6-31G(D)


8 H4C2O2109710B3LYP/6-31G(D) Grid=UltraFine


8 H4C2O23901278B3LYP/6-31G(D) SC-AFIR2 RePath ReStruct


8 H4C3O84586B3LYP/6-31G(D)


8 H4C432171B3LYP/6-31G(D)


8 H4CN2O30321581B3LYP/6-31G(D)


8 H4N459439B3LYP/6-31G(D)


8 H5BC2735B3LYP/6-31G(D)


8 H5C2N14111B3LYP/6-31G(D)


8 H5CNO21136B3LYP/6-31G(D)


8 H6B226B3LYP/6-31G(D)


8 H6BN28B3LYP/6-31G(D)


8 H6C227B3LYP/6-31G(D)


8 H6Si2621B3LYP/6-31G(D)


8 Si4O49144385B3LYP/6-31G(D)




9 H6CO2316B3LYP/6-31G(D)


9 H6C2O758B3LYP/6-31G(D)


9 H6C3745B3LYP/6-31G(D)


9 H4C4O4483221B3LYP/6-31G(D)


9 H4C4S5323778B3LYP/6-31G(D)


9 H3Cl4NTi16B3LYP/6-31G(D) FirstOnly




10 C4F693145B3LYP/6-31G(D)


10 H4C63561061B3LYP/6-31G(D) LADD5


10 H5C4N8997608B3LYP/6-31G(D)


10 H5C2NO2 Glycine1325B3LYP/6-31G(D) LADD5 NoBondRearrange from glycine 


10 H5C2NO2269017351B3LYP/6-311++G(D,P)


10 H6C2O2122775B3LYP/6-31G(D)


10 H6C3O103764B3LYP/6-31G(D)


10 H6C4106468RHF/6-31G  DownDC=12


10 H6C451335B3LYP/6-31G(D)


10 H6C499366B3LYP/6-31G(D)  DownDC=12




11 H4C714884623B3LYP/6-31G(D)


11 H5C4NO33095716B3LYP/6-31G(D)


11 H6C3O2136910104B3LYP/6-31G(D)


11 H7C2NO1271144B3LYP/6-31G(D)




12 H6C3O3 KHP98225B3LYP/6-31G(D)   NoBondRearrange from KHP


12 H6C3O3 KHP85171B3LYP/6-31+G(D)  NoBondRearrange from KHP


12 H6C5O25358252B3LYP/6-31G(D,P) LADD5


12 H6C6 Benzene20734385PM3 LADD4


12 H6C6 Benzene272823566RHF/6-31G


12 H6C6 Benzene18476609RHF/6-31+G(d)


12 H6C6 Benzene164413489B3LYP/6-31G(D)


12 H6C6 Benzene152212105B3LYP/6-31G(D) Grid=UltraFine


12 H8C412122B3LYP/6-31G(D,P)




14 H10C4 Butane335B3LYP/6-31G(D)




15 H10C4O Butanol2001527B3LYP/6-31G(D)




16 H8C4O4 (H2CO)459152B3LYP-D3/cc-pVDZ LADD4 BondCondition DwnDC12 RST@cc-pVTZ




17 H12C5870B3LYP/6-31G(d)


17 H12C5961B3LYP-D3/6-31G(d) ReStruct UltraFineGrid




18 H12C6 Cyclohexane22RHF/STO-3G      NoBondRearrange


18 H12C6 Cyclohexane22B3LYP/6-31G      NoBondRearrange


18 H12C6 Cyclohexane22B3LYP/cc-pVTZ      NoBondRearrange




24 H12C6O6 AlphaD-Glucose304434B3LYP/6-311++G(D,P) NoBondRearrange


24 H16O8 (H2O)8192360	B3LYP/6-31G(D) LADD5 EQOnly NoBondRearrange




26 H14C9O3135447RHF/STO-3G LADD4 NoBondRearrange




36 H24O12 (H2O)1252480MP2/6-31G LADD2 EQonly BondCondition







    Click a chemical formula to see visualized data of the above samples. 

       In case of big data with many EQ and TS, long time may be required for loading the data. 
       Performances depend on your browser and its setting.
       In some cases, chmical bonds are missing due to the visualization software.
       Some big data in the above samples may undergo data transfer troubles.


    GRRM-GDSP is a tool for visualizing results of the GRRM program

    The new version of GRRM-GDSP 2.05 (2022.10.27 revised) can be downloaded from the following Link.

    GuideBook of GRRM-GDSP(in Japanese)(PDF) (683 KB)

    GRRM-GDSP Package(Zip) (817 KB) (revised/2022.10.27)
    If zip file cannot be downloaded, please contact the IQCE office (mail address:  office_iqce(at)iqce.jp) Change (at) into @.   (revised/2023.10.16)

		********************** GRRM-GDSP Version-02 ****************************


		GRRM-GDSP displays chemical structures and reaction channels 
		explored by the GRRM program [1-3].

		(JMOL is not required for version-02.)

		Equilibrium structures (EQ) are numbered as EQ0, EQ1, EQ2,
		from the lowest energy.

		Downward Dissociation Channels (DDC) via transition states (TS)
		and Upward Dissociation Channels (UDC) are listed.

		Click [EQn], [TSn], [DDCn], [UDCn] to show structural pictures.

		Click the Link to jump to the respective structure.

		Click the mid point between TSn and ( to show the energy profile for EQ-TS-EQ'(or DC).

		Click Animation in the Left for each [TSn] to start animation along IRC around the TSn.

		Click [o] in front of Links to open respective pictures.

		In order to obtain geometrical coordinates for a structure, EQn or TSn,
		replace 'GDSP.HTM' in the URL window by EQn.xyz or TSn.xyz and reload the Web-Page.

		The following references [1-3] should be cited when publishing results obtained 
		by the GRRM program.

		[1]  Koichi Ohno and Satoshi Maeda, Chem. Phys. Lett. 384(2004)277-282.
		[2]  Satoshi Maeda and Koichi Ohno, J.Phys.Chem.A 109(2005)5742-5753.
		[3]  Koichi Ohno and Satoshi Maeda, J.Phys.Chem.A 110(2006)8933-8941.

		Concerning the SC-AFIR method, the following Web-page should be referred to.
		The AFIR Web-page :   https://afir.sci.hokudai.ac.jp/


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