[ Version-02 ]
Atom Cmpnd EQ TS Calc.Level
3 H2O 1 1 B3LYP/6-31G*
3 HCN 3 2 B3LYP/6-31G*
3 CO2 3 3 B3LYP/6-31G
3 CS2 3 2 B3LYP/6-31G*
4 H2CO 5 9 B3LYP/6-31G
4 H2CO 4 12 B3LYP/6-31G*
4 H2CS 4 10 B3LYP/6-31G*
4 HCNO 9 22 B3LYP/6-31G*
4 HCNS 4 10 B3LYP/6-31G*
4 HCOCu 16 27 B3LYP/6-31G
4 H2O2 2 4 B3LYP/6-31G*
4 H2S2 2 5 B3LYP/6-31G*
5 CAlSiPS 89 326 B3LYP/6-31G*
5 BCNOS 122 430 B3LYP/6-31G*
5 H2CO2 13 40 B3LYP/6-31G*
5 H2CS2 15 55 B3LYP/6-31G*
5 H2C2O 14 41 B3LYP/6-31G*
5 H2C2S 13 41 B3LYP/6-31G*
6 H4CO 1 4 RHF/6-31+G*
6 H4C2 2 8 RHF/6-31+G*
6 H3C2N 17 69 B3LYP/6-31G*
6 H3CNO 29 160 RHF/6-31+G*
6 H3CNO 30 174 B3LYP/6-31G*
7 H4C2O 17 110 RHF/6-31+G*
7 H4C3 7 31 B3LYP/6-31G*
8 H4C2O2 114 776 B3LYP/6-31G*
8 H4C2O2 90 684 RHF/6-31+G*
9 H6C2O 4 35 RHF/6-31+G*
10 H6C3O 79 688 RHF/6-31+G*
********************** GRRM-GDSP *****************************
GRRM-GDSP displays chemical structures and reaction channels
explored by the GRRM program [1-3].
For JMOL representation, Java should be installed.
Active contents need to be allowed on the Web browser.
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 JMOL pictures.
Click Link to jump to the respective structure.
Click the mid point between TSs and ] to start animation.
Clic [o] in front of Links to open restpective pictures.
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.
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