{"id":"W1986577854","doi":"10.1063/1.1403338","title":"Investigation of the Ne-NH3 van der Waals complex: Rotational spectrum and <i>ab initio</i> calculations","year":2001,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":45,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta","keywords":"van der Waals force; Chemistry; Isotopomers; Ab initio; Ab initio quantum chemistry methods; Van der Waals strain; Rotational spectroscopy; Atomic physics; Van der Waals radius; Triatomic molecule; Physics; Molecule","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004226415,0.0006293065,0.0007973618,0.0006476167,0.001148879,0.0009124881,0.001115775,0.001072227,0.004291011],"category_scores_gemma":[0.0008548973,0.0004652452,0.0004848601,0.0006451984,0.0009221217,0.0007364608,0.0005864241,0.0008553715,0.0004109995],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001082038,"about_ca_system_score_gemma":0.0006840426,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005059621,"about_ca_topic_score_gemma":0.003166792,"domain_scores_codex":[0.999762,0.00003391347,0.000005975634,0.0000278,0.00009956514,0.00007082763],"domain_scores_gemma":[0.9996636,0.0001392158,0.00003610727,0.00004548448,0.00007034517,0.00004527321],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004821909,0.0003192821,0.005506983,0.0006474479,0.0001567705,0.001621675,0.0007721455,0.7239466,0.1158402,0.1331734,0.004151748,0.01338155],"study_design_scores_gemma":[0.00003112988,0.00005272494,0.001418691,0.00001479202,0.00001005252,0.00005763847,0.0001236521,0.9864126,0.005167808,0.00567166,0.001017518,0.00002165167],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9412497,0.0005906003,0.03030132,0.0003714467,0.00005283507,0.00008624986,0.0005253061,0.0002208599,0.02660175],"genre_scores_gemma":[0.9922925,0.0002263571,0.005661387,0.00005974352,0.00001060862,0.00009385745,0.0004228758,0.00009259913,0.001139942],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005059621,"threshold_uncertainty_score":0.01435483,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01986435844134691,"score_gpt":0.2495677415301307,"score_spread":0.2297033830887838,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}