Filename |
Size |
6-pi2-pyrrolidine-1-DTZ_int5_s1_opt.log | 8.3M |
6-pi-pyrrolidine-1-DTZ_int5_s0_opt.log | 3.1M |
6-pi-pyrrole-1-DTZ_int5_s1_opt.log | 2.0M |
6-pi-pyrrolidine-1-DTZ_int5_s1_opt.log | 1.6M |
6-pi2-pyrrolidine-1-DTZ_int5_s0_opt.log | 1.4M |
6-pi-pyrrole-1-DTZ_int5_s0_opt.log | 1.3M |
6-pi2-pyrrolidine-1-DTZ_int5_s0_opt_multiwfn.log | 8.5K |
6-pi-pyrrolidine-1-DTZ_int5_s0_opt_multiwfn.log | 8.5K |
6-pi-pyrrole-1-DTZ_int5_s0_opt_multiwfn.log | 8.5K |
6-pi-pyrrolidine-1-DTZ_int5_s0_opt.gjf | 4.6K |
6-pi-pyrrole-1-DTZ_int5_s0_opt.gjf | 4.4K |
6-pi2-pyrrolidine-1-DTZ_int5_s0_opt.gjf | 4.4K |
6-pi-pyrrolidine-1-DTZ_int5_s1_opt.gjf | 2.9K |
fort.7 | 2.9K |
6-pi-pyrrolidine-1-DTZ_int5_s1_opt.gjfe | 2.9K |
6-pi2-pyrrolidine-1-DTZ_int5_s1_opt.gjf | 2.8K |
6-pi-pyrrole-1-DTZ_int5_s1_opt.gjf | 2.8K |
6-pi-pyrrole-1-DTZ_int5_s1_opt.gjfe | 2.8K |
6-pi2-pyrrolidine-1-DTZ_int5_s1_opt.gjfe | 2.8K |
generate_s1_opt_input.sh | 398 |
g16_sub.sh | 367 |
generate_s0_opt_input.sh | 168 |
calculate_s1_to_s0.sh | 153 |
multiwfn_cmd | 19 |
slurm-3360834.out | 0 |
slurm-3360835.out | 0 |
slurm-3360836.out | 0 |
slurm-3378297.out | 0 |
slurm-3378298.out | 0 |
slurm-3378299.out | 0 |