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vectors/README.md

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+# Test vectors
+
+Each file holds one case per line, in canonical JSON, with an `id`, the inputs, and the expected outputs.
+Every value was computed by the oracle in `tools/` and is checked again by `tools/check.py`; none is typed by hand.
+
+| File | Tests | Chapter |
+| --- | --- | --- |
+| `canonical-json.jsonl` | `input_json`, parsed with every number as an IEEE 754 double, and its canonical `output`. | [1.1](../spec/01-conventions.md#11-canonical-json) |
+| `normalize.jsonl` | Normalization for hashing, and the SHA-256 of the result. | [1.4](../spec/01-conventions.md#14-text-normalization-for-hashing) |
+| `ids.jsonl` | Minting payloads and node IDs; letter-first encodings of digests. | [4](../spec/04-identity.md) |
+| `notation.jsonl` | Each source's canonical linear form, or null when it is complex. | [5.4](../spec/05-hashes.md#54-simple-notation) |
+| `projections.jsonl` | One-sentence runs: plain, normalized, strict and lossy projections, complex keys and the three text values. | [5.3](../spec/05-hashes.md#53-the-strict-projection) |
+| `projection-groups.jsonl` | Which cases must share, or must differ in, a value. | [5.3](../spec/05-hashes.md#53-the-strict-projection) |
+| `offsets.jsonl` | Code-point spans and their UTF-16 equivalents. | [1.5](../spec/01-conventions.md#15-character-offsets) |
+| `hashes.jsonl` | Every node of a small document, its own content and its five values. | [5.1](../spec/05-hashes.md#51-the-five-values) |
+| `addresses.jsonl` | How addresses parse; null for invalid ones. | [6.1](../spec/06-anchors.md#61-addresses) |
+| `keyed.jsonl` | The team key and its ID, an HMAC text hash, page hashes, a page key, and what a non-holder can and cannot check. | [5.8](../spec/05-hashes.md#58-keyed-hashes) |
+| `fingerprints.jsonl` | Page inputs, the stamp rules that removed lines, the fingerprint text and the fingerprint. | [7.1](../spec/07-geometry.md#71-page-fingerprints) |
+| `merkle.jsonl` | Receipt items and their RFC 6962 roots. | [8.5](../spec/08-fidelity.md#85-merkle-roots) |
+| `signatures.jsonl` | The RFC 8032 test vector, and a receipt's record hash, payload and signature. | [8.4](../spec/08-fidelity.md#84-record-hashes-and-signatures) |
+| `spotcheck.jsonl` | Seed payloads, seeds, sample sizes and samples. | [8.8](../spec/08-fidelity.md#88-spot-checks) |
+| `bounds.jsonl` | Clopper–Pearson bounds as reported. | [8.9](../spec/08-fidelity.md#89-reviewer-error-bounds) |
+| `alignment.jsonl` | Two readings, their pairs and their suspects. | [5.6](../spec/05-hashes.md#56-alignment) |
+| `corrections.jsonl` | Each operation and refusal on a small document: the state before, the correction, and the record and state after, or the rule. | [11](../spec/11-corrections.md) |
+| `resolve.jsonl` | Anchors made at revision 0 and how each resolves against a fixture package. | [6.5](../spec/06-anchors.md#65-resolution) |
+| `rights.jsonl` | Stage checks with policies and expiry, the combining rule, and backend conditions. | [14](../spec/14-rights.md) |
+| `grading.jsonl` | Exercises, submissions and grades. | [19.4](../spec/19-exercises.md#194-grading) |

vectors/addresses.jsonl

@@ -0,0 +1,14 @@
+{"address":"cornell1995second#k3m9q2a","id":"plain","parsed":{"key":"cornell1995second","node":"k3m9q2a","pin":null,"span":null,"store":null}}
+{"address":"cornell1995second#k3m9q2a@4f1a0c","id":"pinned","parsed":{"key":"cornell1995second","node":"k3m9q2a","pin":"4f1a0c","span":null,"store":null}}
+{"address":"cornell1995second#k3m9q2a@4f1a0c[12:57]","id":"span","parsed":{"key":"cornell1995second","node":"k3m9q2a","pin":"4f1a0c","span":[12,57],"store":null}}
+{"address":"smithlab/cornell1995second#k3m9q2a","id":"store","parsed":{"key":"cornell1995second","node":"k3m9q2a","pin":null,"span":null,"store":"smithlab"}}
+{"address":"dong2026machine.v2#k3m9q2a[0:0]","id":"span-no-pin","parsed":{"key":"dong2026machine.v2","node":"k3m9q2a","pin":null,"span":[0,0],"store":null}}
+{"address":"cornell1995second.si#m2x8p4d","id":"si","parsed":{"key":"cornell1995second.si","node":"m2x8p4d","pin":null,"span":null,"store":null}}
+{"address":"cornell1995second#b-p03-text-004","id":"alias","parsed":{"key":"cornell1995second","node":"b-p03-text-004","pin":null,"span":null,"store":null}}
+{"address":"cornell1995second#k3m9q2a[57:12]","id":"bad-reversed","parsed":null}
+{"address":"cornell1995second#k3m9q2a@4F1A0C","id":"bad-pin","parsed":null}
+{"address":"k#k3m9q2a[01:2]","id":"bad-leading-zero","parsed":null}
+{"address":"cornell1995second#","id":"bad-no-node","parsed":null}
+{"address":"Cornell1995#k3m9q2a","id":"bad-upper-key","parsed":null}
+{"address":"a/b/c#k3m9q2a","id":"bad-two-stores","parsed":null}
+{"address":"k#k3m9q2a@4f1a","id":"bad-pin-length","parsed":null}

vectors/alignment.jsonl

@@ -0,0 +1 @@
+{"a":[{"complex":[],"container":"h","context":"heading","id":"a1","lossy":"methods","runs":[{"kind":"text","text":"Methods"}],"strict":"Methods"},{"complex":[],"container":"p1","context":"paragraph","id":"a2","lossy":"everybondwasscannedinstepsof0.01åarounditsminimum.","runs":[{"kind":"text","text":"Every bond was scanned in steps of 0.01 Å around its minimum."}],"strict":"Every bond was scanned in steps of 0.01 Å around its minimum."},{"complex":["tex:\\frac{a}{b}"],"container":"p1","context":"paragraph","id":"a3","lossy":"whereisthebondlength.","runs":[{"kind":"text","text":"where "},{"kind":"math","notation":"tex","source":"\\frac{a}{b}"},{"kind":"text","text":" is the bond length."}],"strict":"where  is the bond length."},{"complex":[],"container":"p1","context":"paragraph","id":"a4","lossy":"thefittedrateis103persecondatroomtemperature.","runs":[{"kind":"text","text":"The fitted rate is 10³ per second at room temperature."}],"strict":"The fitted rate is 10^{3} per second at room temperature."},{"complex":["tex:\\frac{c}{d}"],"container":"p2","context":"paragraph","id":"a5","lossy":"whereisthebondlength.","runs":[{"kind":"text","text":"where "},{"kind":"math","notation":"tex","source":"\\frac{c}{d}"},{"kind":"text","text":" is the bond length."}],"strict":"where  is the bond length."},{"complex":[],"container":"p2","context":"paragraph","id":"a6","lossy":"thissentencewasdroppedbythesecondreadingentirely.","runs":[{"kind":"text","text":"This sentence was dropped by the second reading entirely."}],"strict":"This sentence was dropped by the second reading entirely."},{"complex":[],"container":"p2","context":"paragraph","id":"a7","lossy":"thelastsentenceofthesectionisuniqueandlongenough.","runs":[{"kind":"text","text":"The last sentence of the section is unique and long enough."}],"strict":"The last sentence of the section is unique and long enough."}],"b":[{"complex":[],"container":"x","context":"paragraph","id":"b1","lossy":"methods","runs":[{"kind":"text","text":"Methods"}],"strict":"Methods"},{"complex":[],"container":"q1","context":"paragraph","id":"b2","lossy":"everybondwasscannedinstepsof0.01åarounditsminimum.","runs":[{"kind":"text","text":"Every bond was scanned in steps of 0.01 Å around its minimum."}],"strict":"Every bond was scanned in steps of 0.01 Å around its minimum."},{"complex":["tex:\\frac{a}{b}"],"container":"q1","context":"paragraph","id":"b3","lossy":"whereisthebondlength.","runs":[{"kind":"text","text":"where "},{"kind":"math","notation":"tex","source":"\\frac{a}{b}"},{"kind":"text","text":" is the bond length."}],"strict":"where  is the bond length."},{"complex":[],"container":"q2","context":"paragraph","id":"b4","lossy":"thefittedrateis103persecondatroomtemperature.","runs":[{"kind":"text","text":"The fitted rate is 103 per second at room temperature."}],"strict":"The fitted rate is 103 per second at room temperature."},{"complex":["tex:\\frac{c}{e}"],"container":"q2","context":"paragraph","id":"b5","lossy":"whereisthebondlength.","runs":[{"kind":"text","text":"where "},{"kind":"math","notation":"tex","source":"\\frac{c}{e}"},{"kind":"text","text":" is the bond length."}],"strict":"where  is the bond length."},{"complex":[],"container":"q2","context":"paragraph","id":"b6","lossy":"asentenceonlythesecondreadinghas,alsolong.","runs":[{"kind":"text","text":"A sentence only the second reading has, also long."}],"strict":"A sentence only the second reading has, also long."},{"complex":[],"container":"q2","context":"paragraph","id":"b7","lossy":"thelastsentenceofthesectionisuniqueandlongenough.","runs":[{"kind":"text","text":"The last sentence of the section is unique and long enough."}],"strict":"The last sentence of the section is unique and long enough."}],"expect":{"pairs":[{"a":"a1","agree":true,"b":"b1"},{"a":"a2","agree":true,"b":"b2"},{"a":"a3","agree":true,"b":"b3"},{"a":"a4","agree":false,"b":"b4"},{"a":"a5","agree":false,"b":"b5"},{"a":"a7","agree":true,"b":"b7"}],"suspects":[{"a":"a1","b":"b1","kind":"structure"},{"a":"a4","b":"b4","kind":"number"},{"a":"a5","b":"b5","kind":"equation"},{"a":"a4","b":"b4","kind":"join"},{"a":"a5","b":"b5","kind":"join"},{"a":"a6","b":null,"kind":"dropped"},{"a":null,"b":"b6","kind":"added"}]},"id":"two-readings"}

vectors/bounds.jsonl

@@ -0,0 +1,8 @@
+{"approx":0.258865551,"bound":"0.258866","confidence":"0.95","errors":0,"id":"k0-n10","sampled":10}
+{"approx":0.009936082,"bound":"0.009937","confidence":"0.95","errors":0,"id":"k0-n300","sampled":300}
+{"approx":0.394163302,"bound":"0.394164","confidence":"0.95","errors":1,"id":"k1-n10","sampled":10}
+{"approx":0.015714555,"bound":"0.015715","confidence":"0.95","errors":1,"id":"k1-n300","sampled":300}
+{"approx":0.120614155,"bound":"0.120615","confidence":"0.95","errors":2,"id":"k2-n50","sampled":50}
+{"approx":0.102253378,"bound":"0.102254","confidence":"0.95","errors":5,"id":"k5-n100","sampled":100}
+{"approx":0.95,"bound":"0.950000","confidence":"0.95","errors":0,"id":"k0-n1","sampled":1}
+{"approx":1,"bound":"1.000000","confidence":"0.95","errors":10,"id":"k10-n10","sampled":10}

vectors/canonical-json.jsonl

@@ -0,0 +1,5 @@
+{"id":"sort-utf16","input_json":"{\"\\u20ac\": 1, \"\\ud83d\\ude00\": 2, \"a\": 3, \"\\ufb01\": 4}","output":"{\"a\":3,\"€\":1,\"😀\":2,\"fi\":4}"}
+{"id":"numbers","input_json":"[0, -0.0, 1.0, 100.0, 72.10, 1E21, 1e-7, 0.000001, 123456789012345678901, -2.5e-5, 4.50e2]","output":"[0,0,1,100,72.1,1e+21,1e-7,0.000001,123456789012345680000,-0.000025,450]"}
+{"id":"escapes","input_json":"{\"s\": \"tab\\tnl\\ncr\\rq\\\"bs\\\\ctl\\u0001del\\u007fnbsp\\u00a0slash\\/\"}","output":"{\"s\":\"tab\\tnl\\ncr\\rq\\\"bs\\\\ctl\\u0001delnbsp slash/\"}"}
+{"id":"nested","input_json":"{ \"b\" : [ true , false , null ] , \"a\" : { \"z\" : \"\" , \"y\" : [ ] } }","output":"{\"a\":{\"y\":[],\"z\":\"\"},\"b\":[true,false,null]}"}
+{"id":"strings-stay-unnormalized","input_json":"{\"cafe\\u0301\": \"e\\u0301\", \"caf\\u00e9\": \"\\u00e9\"}","output":"{\"café\":\"é\",\"café\":\"é\"}"}

vectors/corrections.jsonl

@@ -0,0 +1,21 @@
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second paragraph."}],"fidelity":"F2","id":"pd32xxr","kind":"sentence","match_hash":"2e8313b033de5e17878ae778d6293bbd6e197a072f36acf7fe0840a690a7f31e","node_hash":"443539440dca73149ca75276492334ce9a5a6c50070137e8dc7bf414b75a27ab","ord":0,"own_hash":"acee4b6b1399bfde1dc67dea8d8c86b0db961d2af516ae4aaee26f294261456f","parent":"pevazrk","text_hash":"2e8313b033de5e17878ae778d6293bbd6e197a072f36acf7fe0840a690a7f31e"},{"align_key":"437c101749b0481e615fc7eed8dcacb536b65400c7e0695ad4cbb2bf2dae488c","content":[{"kind":"text","text":"It ends here."}],"fidelity":"F2","id":"whq15cf","kind":"sentence","match_hash":"2888dbfa0c08fd65c58c923b920860c76e13913d9fa93b03eccbbf7bdf53b882","node_hash":"caeb3ae57d0821b8ac961c9507debbcda2b118b16cdc010b83a143a782058d57","ord":1,"own_hash":"705f77e8520c8c5ce3a7a495a20d8a9c55baa9801e49a55c341f5de79eeeLine truncated
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value is 42.0 at 300 K."}],"fidelity":"F2","id":"v43b2r1","kind":"sentence","match_hash":"3bcf9fa8412dca28be91d6423460233ddedd7add6c324d8a0f2b26038567d3d3","node_hash":"f5761f338b2878dff39a6ee724a75b13626dd625a0df96cf1cc6f9e8258cb7cc","ord":0,"own_hash":"7f0b9190d076cf01b51a8be863a51e9a8eeaab5d3ec8656202ff4d41578d4d82","parent":"gj83ag8","text_hash":"3bcf9fa8412dca28be91d6423460233ddedd7add6c324d8a0f2b26038567d3d3"},{"align_key":"8e7fe271cd1bab88d86c8900fe3ffae0ce95c55af6659df1fca278d359296e2d","content":[{"kind":"text","text":"See "},{"kind":"xref","target":"r12vgb0","text":"Table 1"},{"kind":"text","text":" and the note."},{"kind":"cite","refs":["w1dkdqd"],"text":"1"}],"fidelity":"F2","id":"jss11hp","kind":"sentence","match_hash":"9894a48790a8561966e68672fa13da20541d25a5178653720648f62cbc9ad36b","node_hash":"ec5d51bd0027283d3a6f32dce37228ac9290eba1eae32b12c0d148ae247fbb78","ord":1,"own_hash":"d9635148479076021e01e1eb9185f1745a457bb2d238a4f9ed0b402ce254f91a","parent":"gj83ag8","text_hash":"5b1de19c9eb1399e54bde7e96f051cac8b337be1f307fac320292b8db7e39da7"},{"align_key":"282eea00b316a6950fb7179f6289a8b98359019e11cb23a3ff426cdecad90165","id":"pevazrk","kind":"paragraph","match_hash":"da88f35d24faf0099610c720953c4919647a5dfb9003889a15c464cd9c540fb1","node_hash":"062dd26bfb226ca9811d0dfb013df211cb201dfe7b4b25f9aba000f3212298d5","ord":2,"own_hash":"494e069be36a18ecaabf5a63be7c31617ade7a5460218ca83a2de3d8d8f964e0","parent":"mzkksmc","text_hash":"da88f35d24faf0099610c720953c4919647a5dfb9003889a15c464cd9c540fb1"},{"align_key":"b8074a8bc013aa007023c4cce7334f1e1f22384d57a526ca22fd2f5589d5ab17","content":[{"kind":"text","text":"A second paragraph."}],"fidelity":"F2","id":"pd32xxr","kind":"sentence","match_hash":"2e8313b033de5e17878ae778d6293bbd6e197a072f36acf7fe0840a690a7f31e","node_hash":"443539440dca73149ca75276492334ce9a5a6c50070137e8dc7bf414b75a27ab","ord":0,"own_hash":"acee4b6b1399bfde1dc67dea8d8c86b0db961d2af516ae4aaee26f294261456f","parent":"pevazrk","text_hash":"2e8313b033de5e17878ae778d6293bbd6e197a072f36acf7fe0840a690a7f31e"},{"align_key":"437c101749b0481e615fc7eed8dcacb536b65400c7e0695ad4cbb2bf2dae488c","content":[{"kind":"text","text":"It ends here."}],"fidelity":"F2","id":"whq15cf","kind":"sentence","match_hash":"2888dbfa0c08fd65c58c923b920860c76e13913d9fa93b03eccbbf7bdf53b882","node_hash":"caeb3ae57d0821b8ac961c9507debbcda2b118b16cdc010b83a143a782058d57","ord":1,"own_hash":"705f77e8520c8c5ce3a7a495a20d8a9c55baa9801e49a55c341f5de79eeeLine truncated

vectors/fingerprints.jsonl

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+{"id":"acs-download-1","page":{"images":[],"lines":[{"text":"Harmonic bond parameters for small organic molecules from a two-step fit"},{"text":"R. Hale and M. Osei"},{"text":"We fit harmonic bond constants for twelve bonds in two steps, first to a scan and then to vibrational frequencies."},{"text":"The two parameter sets agree to within 2% for every bond."},{"text":"Introduction"},{"text":"Harmonic bond terms remain the most common description of covalent stretching in classical force fields.1"},{"text":"The bond energy is given by $$E_{\\mathrm{bond}} = \\frac{1}{2} K_r (r - r_{\\mathrm{eq}})^2$$ where $K_r$ is the bond force constant and $r_\\mathrm{eq}$ the equilibrium bond length."},{"text":"Water, H$_2$O, served as the first test case, with a bending band near 1595 cm⁻¹.2"},{"text":"Values below 10−3 kcal mol⁻¹ were treated as zero."},{"text":"Table 1 lists the fitted constants for both parameter sets."},{"text":"CT–HC"},{"text":"340.0"},{"text":"1.090"},{"text":"338.7"},{"text":"1.0900"},{"text":"OW–HW"},{"text":"553.0"},{"text":"0.9572"},{"text":"548.1"},{"text":"0.9570"},{"box":[8,200,20,600],"text":"Downloaded via UNIVERSITY OF EXAMPLE on October 11, 2026 at 15:02:11 (UTC)."},{"box":[580,200,592,600],"text":"See https://pubs.acs.org/sharingguidelines for options on how to legitimately share published articles."}],"size":[612,792]},"page_fp":"6272e6f3f4c1372f81ebcd20b813b836c62a1d683151cf135fc13900136213af","removed":["downloaded-via","sharing-guidelines"],"rules":"scienting-stamps-1","text":"Harmonicbondparametersforsmallorganicmoleculesfromatwo-stepfitR.HaleandM.OseiWefitharmonicbondconstantsfortwelvebondsintwosteps,firsttoascanandthentovibrationalfrequencies.Thetwoparametersetsagreetowithin2%foreverybond.IntroductionHarmonicbondtermsremainthemostcommondescriptionofcovalentstretchinginclassicalforcefields.1Thebondenergyisgivenby$$E_{\\mathrm{bond}}=\\frac{1}{2}K_r(r-r_{\\mathrm{eq}})^2$$where$K_r$isthebondforceconstantand$r_\\mathrm{eq}$theequilibriumbondlength.Water,H$_2$O,servedasthefirsttestcase,withabendingbandnear1595cm^{−1}.2Valuesbelow10−3kcalmol^{−1}weretreatedaszero.Table1liststhefittedconstantsforbothparametersets.CT–HC340.01.090338.71.0900OW–HW553.00.9572548.10.9570"}
+{"id":"acs-download-2","page":{"images":[],"lines":[{"text":"Harmonic bond parameters for small organic molecules from a two-step fit"},{"text":"R. Hale and M. Osei"},{"text":"We fit harmonic bond constants for twelve bonds in two steps, first to a scan and then to vibrational frequencies."},{"text":"The two parameter sets agree to within 2% for every bond."},{"text":"Introduction"},{"text":"Harmonic bond terms remain the most common description of covalent stretching in classical force fields.1"},{"text":"The bond energy is given by $$E_{\\mathrm{bond}} = \\frac{1}{2} K_r (r - r_{\\mathrm{eq}})^2$$ where $K_r$ is the bond force constant and $r_\\mathrm{eq}$ the equilibrium bond length."},{"text":"Water, H$_2$O, served as the first test case, with a bending band near 1595 cm⁻¹.2"},{"text":"Values below 10−3 kcal mol⁻¹ were treated as zero."},{"text":"Table 1 lists the fitted constants for both parameter sets."},{"text":"CT–HC"},{"text":"340.0"},{"text":"1.090"},{"text":"338.7"},{"text":"1.0900"},{"text":"OW–HW"},{"text":"553.0"},{"text":"0.9572"},{"text":"548.1"},{"text":"0.9570"},{"box":[8,210,20,590],"text":"Downloaded via EXAMPLE PHARMA INC on March 2, 2027 at 09:14:55 (UTC)."},{"box":[580,200,592,600],"text":"See https://pubs.acs.org/sharingguidelines for options on how to legitimately share published articles."}],"size":[612,792]},"page_fp":"6272e6f3f4c1372f81ebcd20b813b836c62a1d683151cf135fc13900136213af","removed":["downloaded-via","sharing-guidelines"],"rules":"scienting-stamps-1","text":"Harmonicbondparametersforsmallorganicmoleculesfromatwo-stepfitR.HaleandM.OseiWefitharmonicbondconstantsfortwelvebondsintwosteps,firsttoascanandthentovibrationalfrequencies.Thetwoparametersetsagreetowithin2%foreverybond.IntroductionHarmonicbondtermsremainthemostcommondescriptionofcovalentstretchinginclassicalforcefields.1Thebondenergyisgivenby$$E_{\\mathrm{bond}}=\\frac{1}{2}K_r(r-r_{\\mathrm{eq}})^2$$where$K_r$isthebondforceconstantand$r_\\mathrm{eq}$theequilibriumbondlength.Water,H$_2$O,servedasthefirsttestcase,withabendingbandnear1595cm^{−1}.2Valuesbelow10−3kcalmol^{−1}weretreatedaszero.Table1liststhefittedconstantsforbothparametersets.CT–HC340.01.090338.71.0900OW–HW553.00.9572548.10.9570"}
+{"id":"acs-changed-text","page":{"images":[],"lines":[{"text":"Harmonic bond parameters for small organic molecules from a two-step fit"},{"text":"R. Hale and M. Osei"},{"text":"We fit harmonic bond constants for twelve bonds in two steps, first to a scan and then to vibrational frequencies."},{"text":"The two parameter sets agree to within 2% for every bond."},{"text":"Introduction"},{"text":"Harmonic bond terms remain the most common description of covalent stretching in classical force fields.1"},{"text":"The bond energy is given by $$E_{\\mathrm{bond}} = \\frac{1}{2} K_r (r - r_{\\mathrm{eq}})^2$$ where $K_r$ is the bond force constant and $r_\\mathrm{eq}$ the equilibrium bond length."},{"text":"Water, H$_2$O, served as the first test case, with a bending band near 1594 cm⁻¹.2"},{"text":"Values below 10−3 kcal mol⁻¹ were treated as zero."},{"text":"Table 1 lists the fitted constants for both parameter sets."},{"text":"CT–HC"},{"text":"340.0"},{"text":"1.090"},{"text":"338.7"},{"text":"1.0900"},{"text":"OW–HW"},{"text":"553.0"},{"text":"0.9572"},{"text":"548.1"},{"text":"0.9570"},{"box":[8,200,20,600],"text":"Downloaded via UNIVERSITY OF EXAMPLE on October 11, 2026 at 15:02:11 (UTC)."},{"box":[580,200,592,600],"text":"See https://pubs.acs.org/sharingguidelines for options on how to legitimately share published articles."}],"size":[612,792]},"page_fp":"b545d28562fc1747d37b2418f4bb546581d1541218a377ff49864672d0f69d6e","removed":["downloaded-via","sharing-guidelines"],"rules":"scienting-stamps-1","text":"Harmonicbondparametersforsmallorganicmoleculesfromatwo-stepfitR.HaleandM.OseiWefitharmonicbondconstantsfortwelvebondsintwosteps,firsttoascanandthentovibrationalfrequencies.Thetwoparametersetsagreetowithin2%foreverybond.IntroductionHarmonicbondtermsremainthemostcommondescriptionofcovalentstretchinginclassicalforcefields.1Thebondenergyisgivenby$$E_{\\mathrm{bond}}=\\frac{1}{2}K_r(r-r_{\\mathrm{eq}})^2$$where$K_r$isthebondforceconstantand$r_\\mathrm{eq}$theequilibriumbondlength.Water,H$_2$O,servedasthefirsttestcase,withabendingbandnear1594cm^{−1}.2Valuesbelow10−3kcalmol^{−1}weretreatedaszero.Table1liststhefittedconstantsforbothparametersets.CT–HC340.01.090338.71.0900OW–HW553.00.9572548.10.9570"}
+{"id":"wiley-download-1","page":{"images":["fc7fa8eee212bc9675823f9a9ae3c99da47b2f81b71db96eb6c870c4b2ddeece"],"lines":[{"text":"Results"},{"text":"The fitted slope is 0.42 ± 0.03 per kelvin."},{"box":[580,100,592,740],"text":"Downloaded from https://onlinelibrary.wiley.com/doi/10.5555/example.wiley by Example University, Wiley Online Library on [11/10/2026]. See the Terms and Conditions (https://onlinelibrary.wiley.com/terms-and-conditions) on Wiley Online Library for rules of use."}],"size":[595.276,841.89]},"page_fp":"790d28cc2c1c24a1d3cae91490c15531ddeb0fc9a891cc68ea3b5118ad92e80a","removed":["downloaded-from-on"],"rules":"scienting-stamps-1","text":"ResultsThefittedslopeis0.42±0.03perkelvin."}
+{"id":"wiley-download-2","page":{"images":["fc7fa8eee212bc9675823f9a9ae3c99da47b2f81b71db96eb6c870c4b2ddeece"],"lines":[{"text":"Results"},{"text":"The fitted slope is 0.42 ± 0.03 per kelvin."},{"box":[580,100,592,740],"text":"Downloaded from https://onlinelibrary.wiley.com/doi/10.5555/example.wiley by Example Pharma Inc, Wiley Online Library on [02/03/2027]."},{"box":[580,60,592,99],"text":"See the Terms and Conditions (https://onlinelibrary.wiley.com/terms-and-conditions) on Wiley Online Library for rules of use."}],"size":[595.276,841.89]},"page_fp":"790d28cc2c1c24a1d3cae91490c15531ddeb0fc9a891cc68ea3b5118ad92e80a","removed":["downloaded-from-on","terms-and-conditions"],"rules":"scienting-stamps-1","text":"ResultsThefittedslopeis0.42±0.03perkelvin."}
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vectors/grading.jsonl

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