water
Test water molecule
ddfs
Extracted from viewer.html
HB_test
charge: 0; multiplicity: 1; generated_by: Rowan; timestamp: 2025-11-28 00:29:28; name: Step 1;;
HBCOOHbpyOHout
Energy: -1412382.7762921
MeOMe_TEOA_TS_before_DFT
charge: 0; multiplicity: 1; energy: -2812.66281200; generated_by: Rowan; timestamp: 2025-11-24 07:09:37;;
MeOMe_TEOAH_TS4
Energy: -1763640.9975919
MntBBpy_DiOMe_TEOAH
charge: 0; multiplicity: 1; generated_by: Rowan; timestamp: 2025-11-28 00:29:28; name: Step 1;;
OH_CO2_TS
charge: 0; multiplicity: 1; energy: -2250.89823300; generated_by: Rowan; timestamp: 2026-01-05 06:44:20; name: Step 11;
OHanioncoord
charge: 0; multiplicity: 2; generated_by: Rowan; timestamp: 2026-01-18 10:46:37;
OHCOOHHB
Frame 18 Energy: -61246.84688135862
OHformateHB
Frame 20 Energy: -61247.67740884475
OHformateTS
OHformateTS1
OHHCO2coord
charge: 0; multiplicity: 1; generated_by: Rowan; timestamp: 2026-01-19 06:47:47;
OHHCO2HB
Frame 32 Energy: -61246.95829291971
OHHcoord
charge: 0; multiplicity: 1; generated_by: Rowan; timestamp: 2026-01-17 03:11:29;
OHOMe_Test
charge: 0; multiplicity: 1; generated_by: Rowan; timestamp: 2025-12-10 13:44:34; name: Step 1;;
OHOMe3.5TS
Frame 11, Energy = -65436.030839 eV
rxn1
rxn2