Sample Data Set

Venus96/

Venus96C

input

Venus96

output

Venus96C

output

*difference

status

testing

status

1

Al13 icosahedral cluster dissociation

al13.dt5 al13.out al13.out slice

2

Al3 triangular cluster dissociation

al3.dt5 al3.out al3.out slice
3 Ar13 clusters.  Norrmal mode analysis ar13nm.dt5 ar13nm.out ar13nm.out slice
4 Ar + CH4 collision reaction arch4m.dt5 arch4m.out arch4m.out slice
5 Ar + H2O collision reaction arh2o.dt5 arh2o.out arh2o.out slice
6 Benzene.  Trajectory calculations benzene.dt5 benzene.out benzene.out slice
7 CF3 + CN minimum energy path cf3cn.dt5 cf3cn.out cf3cn.out slice
8 Trifluoromethane cf3h.dt5 cf3h.out cf3h.out same
9 H surrounded by Ar12 + CH3 collision cluster.dt5 cluster.out cluster.out yes
10 Two-layer diamond model diamond.dt5 diamond.out diamond.out slice
11 H2O unimolecular dissociation h2o.dt5 h2o.out h2o.out yes
12 Water dimer equilibrium geometry h2odim.dt5 h2odim.out h2odim.out same
13 H2O + H2O collision dynamics h2oh2o.dt5 h2oh2o.out h2oh2o.out slice
14 H2O molecule.  Normal mode analysis h2onm.dt5 h2onm.out h2onm.out same
15 H2O molecule h2orp.dt5 h2orp.out h2orp.out same
16 HO2 DMBE IV potential ho2rp.dt5 ho2rp.out ho2rp.out same
17 H + CH3 reaction hch3.dt5 hch3.out hch3.out same
18 He + H2 collision dynamics heh2.dt5 heh2.out heh2.out slice
19 HO + HBr diatomics collisions ho+hbr.dt5 ho+hbr.out ho+hbr.out NA NA
20 Li+ + (CH3)2O minimum energy path lidme.dt5 lidme.out lidme.out same
21 Methane local mode excitation lmch4.dt5 lmch4.out lmch4.out yes
22 (Li+)H2O + H2O minimum energy path mimo.dt5 mimo.out mimo.out same
23 Na+ + D3d 18-Crown-6 reaction nacrown.dt5 nacrown.out nacrown.out same
24 Methane vibrational frequencies nmch4.dt5 nmch4.out nmch4.out slice
25 Van der Waals NO-NO dimer nono.dt5 nono.out nono.out slice
26 Propyne vibrational frequencies propyn.dt5 propyn.out propyn.out slice
27 Cl- + CH3Br SN2 reaction complex. sn2bar.dt5 sn2bar.out sn2bar.out slice
28 Cl- + CH3Cl SN2 reaction complex sn2nm.dt5 sn2nm.out sn2nm.out slice
29 Cl- + CH3Cl SN2 reaction sn2rp.dt5 sn2rp.out sn2rp.out same
30 Cl- + CH3Br SN2 bimolecular collision sn2sel.dt5 sn2sel.out sn2sel.out slice
31 Cl- + CH3Br SN2 bimolecular collision sn2trj.dt5 sn2trj.out sn2trj.out slice
32 Xe2 + Xe minimum energy path xe2xe.dt5 xe2xe.out xe2xe.out same
             
             
√ = tested ;  = not tested/verified ;   NA = not available

 

* Difference status will indicate whether there is difference on vibration energy between the output files of venus96 and venus96c. venus96c make some coordinate correction based on venus96. 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