R08.02.01.02 · 任务小类

量子化学任务设置与可视化

Quantum-chemistry job setup & visualization

Build inputs, run jobs and read orbitals, spectra and energies.

20 条本项目编写的提案 · 分类 v1.1 · 新增基准运行 0 次。下方验证方式与部分得分规则是设计，不是执行结果。

典型应用: GaussView · Avogadro · WebMO
小类 GUI 需求标签: HY · 混合

任务提案 · 20

展开查看完整原文与建议检查方式；两种界面均保留提案英文原文。

R08.02.01.02-T01 Build ethanol in GaussView and save a B3LYP Opt+Freq Gaussian input

原始指令

GaussView is open with an empty window. Build ethanol with the builder, clean it, and set up a Gaussian calculation: B3LYP/6-31G(d) Opt Freq, charge 0, multiplicity 1, %chk=ethanol.chk, %nprocshared=4. Save output/ethanol.gjf with the connectivity section included. Do not run the job.

平台: mac · macOS win · Windows
应用: GaussView
交互表面: desk · 桌面 GUI
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 drag · 拖放 type · 文字与表单
工作产物: WP06 · 代码 / 工程
条件: licensed · 授权专业软件
提案难度: 2 / 5

建议验证方式

Parse the .gjf: route contains opt, freq, b3lyp/6-31g(d) (case-insensitive); charge/multiplicity 0 1; link-0 lines as specified; 9 atoms whose connectivity block equals the ethanol graph; all bond lengths within 0.1 Å of standard values.

建议部分得分

30% correct molecule and connectivity; 30% route keywords; 20% charge/multiplicity; 20% link-0 lines and file saved.

R08.02.01.02-T02 Find a transition state's imaginary mode in GaussView and save a displaced geometry

原始指令

input/hcn_ts_freq.log is a Gaussian frequency job for the HCN→HNC isomerization TS. In GaussView open the vibrations list, animate the imaginary mode, write its wavenumber to output/answer.json, and use manual displacement (scale 0.3) toward HNC to save output/ts_plus.gjf for a follow-up optimization.

平台: mac · macOS win · Windows
应用: GaussView
交互表面: desk · 桌面 GUI
GUI 需求 · 任务设定: G2 · GUI 必要
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 vis · 视觉判断 av · 音视频时序
工作产物: WP06 · 代码 / 工程
条件: licensed · 授权专业软件
提案难度: 3 / 5

建议验证方式

answer.json wavenumber must equal the log value within 0.1 cm⁻¹. Displacement vector (ts_plus − TS coordinates) must have cosine ≥0.9 with the imaginary normal mode, point toward the HNC side (H closer to N), and RMS magnitude 0.05–0.4 Å. cclib, Open Babel and newzmat are not installed on the VM, and a file-system audit log flags a ts_plus.gjf not written by GaussView.

建议部分得分

15% imaginary wavenumber (greppable from the log); 50% displacement along the mode; 25% direction toward HNC; 10% valid .gjf.

R08.02.01.02-T03 Clean a sketched molecule in Avogadro, generate an ORCA input and report the optimized energy

原始指令

input/sketch.cml holds a crudely drawn 2-methoxyethanol. In Avogadro 2 optimize it with MMFF94, then use the ORCA input generator for B3LYP D3BJ def2-SVP Opt (charge 0, singlet) and save output/job.inp. Run ORCA locally and write the final single-point energy (Eh) to output/answer.json.

平台: mac · macOS win · Windows
应用: Avogadro 2 · ORCA
交互表面: desk · 桌面 GUI term · 终端
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 code · 代码与命令
工作产物: WP07 · 仿真结果
条件: multiapp · 多应用
提案难度: 3 / 5

建议验证方式

job.inp keywords parsed (B3LYP, D3BJ, def2-SVP, Opt; charge 0 mult 1). ORCA output must show converged optimization; reported energy must equal the output value to 1e-6 Eh and lie within 0.0008 Eh of the reference intramolecular-H-bond minimum.

建议部分得分

25% MMFF-cleaned starting geometry; 25% correct input keywords; 25% optimization converged; 25% energy at the H-bonded minimum.

R08.02.01.02-T04 Run a pyridine DFT optimization in WebMO and report the HOMO–LUMO gap

原始指令

Log in to the WebMO sandbox as testuser. Build pyridine in the WebMO editor, submit a B3LYP/6-31G(d) geometry optimization with the installed Gaussian engine, then open the Molecular Orbitals view. Report HOMO and LUMO energies and the gap in eV to output/answer.json and name the job 'pyridine_opt'.

平台: web · 任意系统（网页）
应用: WebMO · Gaussian
交互表面: brow · 浏览器
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: G2 · GUI 必要
交互原语: click · 指向与点击 drag · 拖放 type · 文字与表单
工作产物: WP07 · 仿真结果
条件: licensed · 授权专业软件
提案难度: 3 / 5

建议验证方式

WebMO job database must hold a completed job named pyridine_opt with B3LYP/6-31G(d) optimization of C5H5N (planar within 0.01 Å). Reported HOMO, LUMO and gap must match that job's output within 0.01 eV.

建议部分得分

30% correct molecule built; 30% job completed with right method; 40% HOMO/LUMO/gap values correct.

R08.02.01.02-T05 Render the acrolein HOMO isosurface in GaussView and export cube and image

原始指令

Open input/acrolein.fchk in GaussView. Using Results > Surfaces/Contours, generate the HOMO cube on the Medium grid, show the surface at isovalue 0.02, orient the molecule so its plane faces the viewer with the C=O on the right, and save output/homo.cube and a 1200×900 output/homo.png.

平台: mac · macOS win · Windows
应用: GaussView
交互表面: desk · 桌面 GUI
GUI 需求 · 任务设定: G2 · GUI 必要
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 drag · 拖放 vis · 视觉判断
工作产物: WP03 · 视觉排版
条件: licensed · 授权专业软件
提案难度: 3 / 5

建议验证方式

Cube header orbital index must equal the HOMO from the fchk and grid spacing match GaussView Medium. PNG must be 1200×900 and reach SSIM ≥0.8 against the reference render (in-plane orientation, C=O right); cubegen command-line use is detected in the process log and caps the score at the cube milestone. A file-system audit flags a homo.png not written by GaussView.

建议部分得分

35% HOMO cube on correct grid; 15% isovalue 0.02 surface shown; 40% orientation matches reference; 10% PNG size.

R08.02.01.02-T06 Run a conformer search in Avogadro, refine with xTB and report Boltzmann populations

原始指令

input/ligand.mol has six rotatable bonds. In Avogadro 2 run a conformer search (MMFF94) and keep the 10 lowest unique conformers, refine each with GFN2-xTB optimization from the terminal, and write output/conformers.sdf (xTB energies as an SD field) and output/populations.csv (298 K Boltzmann weights).

平台: mac · macOS win · Windows
应用: Avogadro 2 · xtb
交互表面: desk · 桌面 GUI term · 终端
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 code · 代码与命令
工作产物: WP07 · 仿真结果
条件: multiapp · 多应用
提案难度: 4 / 5

建议验证方式

conformers.sdf must hold ≥8 conformers with pairwise heavy-atom RMSD >0.5 Å and same InChIKey as input. Lowest xTB energy must be within 0.5 kcal/mol of the CREST reference minimum. Populations must sum to 1±0.001 and be consistent with the listed energies.

建议部分得分

25% ≥8 unique conformers; 25% xTB-refined energies present; 30% global minimum found; 20% populations consistent.

R08.02.01.02-T07 Scale and export a computed IR spectrum in GaussView and report the C=O stretch

原始指令

Open input/acetophenone_freq.log in GaussView, open the IR spectrum from the Vibrations results, set the frequency scale factor to 0.967 and peak half-width to 8 cm⁻¹, and save the spectrum data to output/ir.txt. Write the scaled C=O stretching wavenumber and its intensity (km/mol) to output/answer.json.

平台: mac · macOS win · Windows
应用: GaussView
交互表面: desk · 桌面 GUI
GUI 需求 · 任务设定: G2 · GUI 必要
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 vis · 视觉判断
工作产物: WP07 · 仿真结果
条件: licensed · 授权专业软件
提案难度: 3 / 5

建议验证方式

ir.txt must carry the GaussView spectrum export header; its strongest peak in 1600–1800 cm⁻¹ must lie within 1 cm⁻¹ of 0.967× the unscaled C=O mode and its line shape match half-width 8. answer.json must equal gold within 0.5 cm⁻¹ and 1 km/mol. cclib and freqchk are not installed on the VM, and a file-system audit log flags an ir.txt not written by GaussView.

建议部分得分

30% scale factor applied; 20% half-width applied; 30% C=O mode correctly identified; 20% intensity correct.

R08.02.01.02-T08 Set up and run a relaxed dihedral scan of butane and report conformer energies

原始指令

In GaussView build n-butane, open the Redundant Coordinate Editor and define a relaxed scan of C1–C2–C3–C4 starting at 180° with 12 steps of 30°, HF/6-31G(d), and save output/scan.gjf. Run it with Gaussian, open the scan plot in GaussView, and report the gauche–anti energy difference and the syn barrier (kcal/mol) in output/answer.json.

平台: mac · macOS win · Windows
应用: GaussView · Gaussian
交互表面: desk · 桌面 GUI term · 终端
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 vis · 视觉判断
工作产物: WP07 · 仿真结果
条件: licensed · 授权专业软件
提案难度: 4 / 5

建议验证方式

scan.gjf must contain opt=modredundant and a line D 1 2 3 4 S 12 30.0 (atom order checked as the carbon chain); log must terminate normally with 13 points. Reported values must be within 0.1 kcal/mol of the reference scan.

建议部分得分

30% scan coordinate correct; 20% job completed; 25% gauche–anti difference; 25% syn barrier.

R08.02.01.02-T09 Compute 13C NMR shifts of menthol in WebMO referenced to TMS

原始指令

In the WebMO sandbox, upload input/menthol_opt.xyz and run a GIAO NMR job at B3LYP/6-31G(d). Run TMS at the same level (optimize then NMR). Using WebMO's NMR results, report the ten 13C chemical shifts referenced to computed TMS in output/shifts.csv (columns atom_index, shift_ppm).

平台: web · 任意系统（网页）
应用: WebMO · Gaussian
交互表面: brow · 浏览器
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: G2 · GUI 必要
交互原语: click · 指向与点击 type · 文字与表单
工作产物: WP07 · 仿真结果
条件: licensed · 授权专业软件
提案难度: 3 / 5

建议验证方式

WebMO must hold completed NMR jobs for menthol and TMS at the stated level. Each shift in shifts.csv must equal σ(TMS) − σ(C) from those outputs within 0.3 ppm, with atom indices matching the input numbering.

建议部分得分

25% menthol NMR job; 25% TMS reference job; 40% shifts correct (scaled by atoms); 10% CSV format.

R08.02.01.02-T10 Locate the Cl⁻ + CH3Br SN2 transition state, confirm with IRC and report the barrier

原始指令

In GaussView build a trigonal-bipyramidal TS guess for Cl⁻ + CH3Br → CH3Cl + Br⁻ (charge −1). Run Opt=(TS,CalcFC,NoEigenTest) Freq at B3LYP/6-31+G(d), then an IRC in both directions (MaxPoints=25). Optimize the reactant ion–dipole complex. Save logs to output/ and report the imaginary frequency and the barrier from the complex (kcal/mol) in output/answer.json.

平台: mac · macOS win · Windows
应用: GaussView · Gaussian
交互表面: desk · 桌面 GUI term · 终端
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 drag · 拖放 vis · 视觉判断
工作产物: WP07 · 仿真结果
条件: licensed · 授权专业软件 long · 长流程
提案难度: 5 / 5

建议验证方式

TS log must have exactly one imaginary frequency within 20 cm⁻¹ of reference. IRC endpoints: one side C–Cl >3.0 Å with C–Br <2.1 Å, the other the reverse. Complex has no imaginary modes; barrier within 0.5 kcal/mol of reference.

建议部分得分

30% TS with one imaginary mode; 25% IRC connects both complexes; 20% reactant complex minimum; 25% barrier correct.

R08.02.01.02-T11 Assign fragments for a counterpoise-corrected water dimer calculation in GaussView

原始指令

Open input/water_dimer.xyz in GaussView. Assign the two waters to fragments 1 and 2 with the fragment/atom-group editor, set MP2/aug-cc-pVDZ Counterpoise=2, save output/cp.gjf, run it, and report the counterpoise-corrected interaction energy (kcal/mol) in output/answer.json.

平台: mac · macOS win · Windows
应用: GaussView · Gaussian
交互表面: desk · 桌面 GUI term · 终端
GUI 需求 · 任务设定: G2 · GUI 必要
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 vis · 视觉判断
工作产物: WP07 · 仿真结果
条件: licensed · 授权专业软件
提案难度: 3 / 5

建议验证方式

cp.gjf must contain Counterpoise=2 and Fragment=1/2 tags on exactly the right atoms (donor and acceptor waters). The log must terminate normally; reported energy within 0.05 kcal/mol of the log's corrected complexation energy. newzmat and Open Babel are not installed on the VM, and a file-system audit log flags a cp.gjf not written by GaussView.

建议部分得分

40% fragments assigned correctly; 20% route correct; 20% job completed; 20% energy reported correctly.

R08.02.01.02-T12 Set up a solvated TD-DFT job for coumarin and report the brightest band

原始指令

Open input/coumarin_opt.xyz in Avogadro 2 and generate an ORCA input for TD-DFT: CAM-B3LYP/def2-SVP, nroots 10, CPCM(water); save output/td.inp and run ORCA. Plot the UV-Vis spectrum and report λmax (nm) and oscillator strength of the brightest state below 400 nm in output/answer.json.

平台: mac · macOS win · Windows
应用: Avogadro 2 · ORCA
交互表面: desk · 桌面 GUI term · 终端
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 code · 代码与命令 vis · 视觉判断
工作产物: WP07 · 仿真结果
条件: multiapp · 多应用
提案难度: 4 / 5

建议验证方式

td.inp must contain CAM-B3LYP, def2-SVP, CPCM(water) and a %tddft block with nroots 10. ORCA must finish normally. λmax within 2 nm and f within 0.02 of the brightest root below 400 nm in the reference run.

建议部分得分

30% input keywords; 20% job completed; 30% correct state identified; 20% λ and f values.

R08.02.01.02-T13 Find the first optimization step meeting the force criterion in Chemcraft

原始指令

Open input/opt.log (a 37-step Gaussian optimization) in Chemcraft. Using its optimization-step view, find the first step whose Maximum Force is below 4.5e-4, export that step's geometry to output/step.xyz, and write the step number to output/answer.json.

平台: win · Windows mac · macOS
应用: Chemcraft
交互表面: desk · 桌面 GUI
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 nav · 平移 / 缩放 / 滚动
工作产物: WP12 · 答案 / 决策
条件: licensed · 授权专业软件
提案难度: 2 / 5

建议验证方式

Step number must equal gold exactly. step.xyz coordinates must match that step's geometry within 1e-4 Å RMSD (atom order preserved).

建议部分得分

50% correct step number; 50% geometry of that step exported.

R08.02.01.02-T14 Symmetrize a distorted BF3 to D3h in GaussView and confirm the point group

原始指令

input/bf3_distorted.gjf is near-planar BF3 with 0.02 Å distortions. In GaussView use the Point Group tool to symmetrize it to D3h, set B3LYP/6-31G(d) Opt Freq with symmetry on, save output/bf3_d3h.gjf and run it. Report the point group printed by Gaussian and the B–F distance in output/answer.json.

平台: mac · macOS win · Windows
应用: GaussView · Gaussian
交互表面: desk · 桌面 GUI term · 终端
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 vis · 视觉判断
工作产物: WP07 · 仿真结果
条件: licensed · 授权专业软件
提案难度: 3 / 5

建议验证方式

Coordinates in bf3_d3h.gjf must be D3h to 1e-4 Å (pymatgen PointGroupAnalyzer). Log must report full point group D3H, no imaginary frequencies, and B–F within 0.002 Å of reference.

建议部分得分

40% symmetrized input; 20% job completed with D3h; 20% no imaginary modes; 20% B–F distance.

R08.02.01.02-T15 Identify the oxygen lone-pair and π* orbitals of cyclohexenone by viewing MOs

原始指令

Open input/cyclohexenone.fchk in GaussView. Inspect the occupied and virtual MO surfaces to identify the in-plane oxygen lone-pair (n_O) orbital and the conjugated π*(C=C–C=O) orbital. Report both MO indices and energies (Hartree) in output/answer.json and save a 0.03 isovalue PNG of n_O as output/nO.png.

平台: mac · macOS win · Windows
应用: GaussView
交互表面: desk · 桌面 GUI
GUI 需求 · 任务设定: G2 · GUI 必要
GUI 需求 · 普通权限: G2 · GUI 必要
交互原语: click · 指向与点击 drag · 拖放 vis · 视觉判断
工作产物: WP12 · 答案 / 决策
条件: licensed · 授权专业软件
提案难度: 4 / 5

建议验证方式

MO indices must equal gold (assigned by NBO-overlap analysis); energies equal fchk values to 1e-5. nO.png must show a surface whose rendered lobe centroid lies on the O atom (template check against a reference render, SSIM ≥0.7). cclib, cubegen and other renderers are not installed on the VM; a file-system audit log flags an nO.png not written by GaussView.

建议部分得分

40% n_O index; 40% π* index; 10% energies; 10% image of n_O.

R08.02.01.02-T16 Define ONIOM layers and link atoms for an enzyme active-site model in GaussView

原始指令

input/active_site.pdb is a 1,180-atom serine-protease fragment with a bound ester substrate. In GaussView set ONIOM(B3LYP/6-31G(d):Amber): High layer = substrate plus side chains of His57, Asp102 and Ser195 cut at CA–CB with H link atoms; everything else Low with Amber types and charges. Set total charges per layer and save output/oniom.gjf.

平台: mac · macOS win · Windows
应用: GaussView
交互表面: desk · 桌面 GUI
GUI 需求 · 任务设定: G2 · GUI 必要
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 drag · 拖放 vis · 视觉判断
工作产物: WP06 · 代码 / 工程
条件: licensed · 授权专业软件 long · 长流程
提案难度: 5 / 5

建议验证方式

Per-atom layer flags in oniom.gjf must equal the gold High set exactly; link atoms only on the three CA–CB bonds with H caps; every Low atom has an Amber type and charge; layer charges match the gold protonation states. No Python, Open Babel or newzmat is installed on the VM, and a file-system audit flags an oniom.gjf not written by GaussView.

建议部分得分

40% High-layer atom set exact; 25% three link atoms correct; 20% Amber types/charges complete; 15% layer charges and method line.

R08.02.01.02-T17 Control: write the ethanol Opt+Freq Gaussian input without a GUI

原始指令

Control pair of T01. Using only the terminal (text editor, Open Babel and RDKit are installed), produce output/ethanol.gjf for ethanol with B3LYP/6-31G(d) Opt Freq, charge 0, multiplicity 1, %chk=ethanol.chk, %nprocshared=4, and a connectivity section.

平台: mac · macOS lin · Linux
应用: Open Babel · RDKit
交互表面: term · 终端
GUI 需求 · 任务设定: CL · CLI 足够
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: code · 代码与命令
工作产物: WP06 · 代码 / 工程
条件: 未声明
提案难度: 2 / 5

建议验证方式

Same checker as T01: route keywords, charge/multiplicity, link-0 lines, 9 atoms with ethanol connectivity and bond lengths within 0.1 Å of standard. Scored as the CLI control for T01.

建议部分得分

30% molecule and connectivity; 30% route; 20% charge/multiplicity; 20% link-0 lines.

R08.02.01.02-T18 Build cisplatin in Avogadro and run an ECP-based DFT optimization in ORCA

原始指令

In Avogadro 2 build cis-[PtCl2(NH3)2] with square-planar geometry, generate an ORCA input for PBE0 def2-TZVP with the def2 ECP on Pt and RIJCOSX, charge 0, singlet, Opt; save output/cisplatin.inp and run ORCA. Report the optimized Pt–Cl distance (Å) in output/answer.json.

平台: mac · macOS win · Windows
应用: Avogadro 2 · ORCA
交互表面: desk · 桌面 GUI term · 终端
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 drag · 拖放 code · 代码与命令
工作产物: WP07 · 仿真结果
条件: 未声明
提案难度: 3 / 5

建议验证方式

Input must contain PBE0, def2-TZVP, RIJCOSX and an ECP for Pt (explicit or ORCA default def2-ECP printed in output). Optimized geometry must be cis (Cl–Pt–Cl 90±8°, planar within 0.1 Å); Pt–Cl within 0.02 Å of reference.

建议部分得分

25% cis square-planar starting structure; 25% correct input keywords; 25% optimization converged; 25% Pt–Cl distance.

R08.02.01.02-T19 Identify coupled NO2 stretching modes of nitrobenzene by animating vibrations

原始指令

Open input/nitrobenzene_freq.log in GaussView. By animating the normal modes, identify the symmetric and the asymmetric NO2 stretching modes, which are mixed with ring modes. Report both mode numbers and wavenumbers in output/answer.json.

平台: mac · macOS win · Windows
应用: GaussView
交互表面: desk · 桌面 GUI
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: CL · CLI 足够
交互原语: click · 指向与点击 vis · 视觉判断 av · 音视频时序
工作产物: WP12 · 答案 / 决策
条件: licensed · 授权专业软件
提案难度: 4 / 5

建议验证方式

Mode numbers must equal gold, determined by largest projection onto the symmetric and asymmetric N–O stretch internal coordinates; wavenumbers must equal the log values within 0.1 cm⁻¹. Mode vectors are in the log, so a scripted projection is an accepted alternative route.

建议部分得分

40% symmetric mode; 40% asymmetric mode; 20% wavenumbers.

R08.02.01.02-T20 Compute the Diels–Alder reaction and activation free energies in WebMO

原始指令

In the WebMO sandbox compute butadiene + ethylene → cyclohexene at B3LYP/6-31G(d): Opt+Freq for s-trans butadiene, ethylene and cyclohexene, and locate the concerted TS (Opt=TS, one imaginary mode). Report ΔG‡ and ΔG°rxn at 298 K (kcal/mol) in output/answer.json and keep all jobs in folder 'DA'.

平台: web · 任意系统（网页）
应用: WebMO · Gaussian
交互表面: brow · 浏览器
GUI 需求 · 任务设定: HY · 混合
GUI 需求 · 普通权限: G2 · GUI 必要
交互原语: click · 指向与点击 drag · 拖放 type · 文字与表单
工作产物: WP07 · 仿真结果
条件: licensed · 授权专业软件 long · 长流程
提案难度: 5 / 5

建议验证方式

WebMO folder DA must contain completed jobs for all four species; minima have zero and the TS exactly one imaginary frequency with forming C–C 2.1–2.4 Å. ΔG‡ and ΔG° within 0.5 kcal/mol of reference computed from the same outputs.

建议部分得分

30% three minima correct (s-trans diene); 30% TS located; 20% ΔG°rxn; 20% ΔG‡.

已有研究映射

以下沿用研究目录中的基准与小类映射，不是逐题标注、执行记录或产品背书。

量子化学任务设置与可视化

任务提案 · 20

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同工作流族的小类