Classification of Sample Data Set

 

 Venus2005

Venus96C

output

#difference

status

testing

status
input output

Bimolecular collisions

         
   Ar + CH4 collision reaction arch4m.dt5 arch4m.out arch4m.out slice √
   Ar + H2O collision reaction arh2o.dt5 arh2o.out arh2o.out slice √
   H surrounded by Ar12 + CH3 collision cluster.dt5 cluster.out

cluster.out

 slice √
   Two-layer diamond model diamond.dt5 diamond.out diamond.out NA ×
   H2O + H2O collision dynamics h2oh2o.dt5 h2oh2o.out h2oh2o.out yes √
   He + H2 collision dynamics heh2.dt5 heh2.out heh2.out slice √
   HO + HBr diatomics collisions ho+hbr.dt5 ho+hbr.out ho+hbr.out NA NA
* Cl- + CH3Br SN2 bimolecular collision sn2trj.dt5 sn2trj.out sn2trj.out slice at angel/bond √

Unimolecular Decomposition

         

   Al13 icosahedral cluster dissociation

 al13.dt5 al13.out al13.out slice at angel/bond √

   Al3 triangular cluster dissociation

 al3.dt5 al3.out al3.out same √
   Cr + (Co)6 dissociation crco6diss.dt5 crco6diss.out NA NA √
   H2O unimolecular dissociation h2o.dt5 h2o.out h2o.out yes √
   Van der Waals NO-NO dimer nono.dt5 nono.out nono.out slice √
* Cl- + CH3Br SN2 reaction complex. sn2bar.dt5 sn2bar.out sn2bar.out yes √

Intramolecular Dynamics

         
   Benzene.  Trajectory calculations benzene.dt5 benzene.out benzene.out slice √
   Trifluoromethane cf3h.dt5 cf3h.out cf3h.out slice √
   Methane local mode excitation lmch4.dt5 lmch4.out lmch4.out yes √

Reaction Path Following and VTST

         
   CF3 + CN minimum energy path cf3cn.dt5 cf3cn.out cf3cn.out slice at VQ √
   H + CH3 reaction hch3.dt5 hch3.out hch3.out slice at VQ √
   HO2 DMBE IV potential ho2rp.dt5 ho2rp.out ho2rp.out slice √
   Li+ + (CH3)2O minimum energy path lidme.dt5 lidme.out lidme.out slice at VQ √
   (Li+)H2O + H2O minimum energy path mimo.dt5 mimo.out mimo.out slice at VQ √
   Na+ + D3d 18-Crown-6 complexation reaction nacrown.dt5 nacrown.out nacrown.out slice at VQ √
   Xe2 + Xe minimum energy path xe2xe.dt5 xe2xe.out xe2xe.out slice at VQ √
* Cl- + CH3Cl SN2 reaction sn2rp.dt5 sn2rp.out sn2rp.out slice at VQ √

Normal Mode Analysis

         
   Ar13 clusters.  Normal mode analysis ar13nm.dt5 ar13nm.out ar13nm.out same √
   CrCo6 Normal mode analysis crco6nm.dt5 crco6nm.out NA NA

√
   H2O molecule.  Normal mode analysis h2onm.dt5 h2onm.out h2onm.out same √
   Methane vibration frequencies nmch4.dt5 nmch4.out nmch4.out same √
   Propyne vibration frequencies propyn.dt5 propyn.out propyn.out same √
* Cl- + CH3Cl SN2 reaction complex sn2nm.dt5 sn2nm.out sn2nm.out same √

SN2 Dynamics

          
   Cl- + CH3Br SN2 reaction complex. sn2bar.dt5 sn2bar.out sn2bar.out yes √
   Cl- + CH3Cl SN2 reaction complex sn2nm.dt5 sn2nm.out sn2nm.out same √
   Cl- + CH3Cl SN2 reaction sn2rp.dt5 sn2rp.out sn2rp.out slice at VQ √
   Cl- + CH3Br SN2 bimolecular collision sn2sel.dt5 sn2sel.out sn2sel.out slice at angel/bond/ internal energy √
   Cl- + CH3Br SN2 bimolecular collision sn2trj.dt5 sn2trj.out sn2trj.out slice at angel/bond √

Minimum Energy Geometry Optimization

          
   Water dimer equilibrium geometry h2odim.dt5 h2odim.out h2odim.out same √
   H2O molecule h2orp.dt5 h2orp.out h2orp.out slice √

Neutral Atom and Small Molecule Collision with Surface

          
   O3P + H-SAM o3psam.dt5 o3psam.out NA NA NA
   Ne + H-SAM nesam.dt5 nesam.out NA NA NA

Peptide-H+ Collisions with Surfaces

         
           
Projectile Ion Collisions with Surface          
   CrCo6 collide on diamond surface crco6diam.dt5 crco6diam.out NA NA √
   CrCo6 collide on H-SAM crco6sam.dt5 crco6sam.out NA NA NA
Untested          
   from Jiangping Diamond g230.dt5 g230.out NA NA ×
   from Jiangping H-SAM 5-f-h-all.inp 5-f-h-all.out NA NA ×
   H + HBr hhbr.dt5 hhbr.out NA NA

×
           
           
* items are also belonged to SN2 dynamics

 

# Difference status will indicate whether there is difference on vibration energy between the output files of venus96c and venus2005. venus2005's coordinate correction based on venus96c. The correction will affect internal energy in some type of simulation, but won't affect vibration energy ideally.

 

yes = significant difference on vibration energy;  slice = no difference in high frequency, slice difference in low frequency or eign vector or internal energy; same = the exactly same; NA = it is new test case, so no history data to compare with.

√ = tested ;  × = not tested/verified ;  ? = questionable/error; NA = input file is not available