N4 ab initio electronic structure data, Dec. 20, 2013 *** Full data set: All points INCLUDED *** 16435 total data points, updated 12/05/2013, all energies <= 2000 kcal/mol CASPT2/maug-cc-pVTZ (12e/12o,g4,shift=0.30) Data set information: [All point index ranges are inclusive] points 1 through 15365 (15365 points): N2+N2 scans: T,T2,H,Z,I,X,A points 15366 through 16382 ( 1017 points): N3+ N scans: N3+2N linear: L2,L2+,L2-; 2N3+2N bent: L3,L3+,L3-; 4N3+4N bent: L4,L4-,L4+ points 16383 through 16383 ( 1 point ): extra linear N3+N point points 16384 through 16386 ( 3 points): stationary points points 16387 through 16391 ( 5 points): random points added for testing points 16392 through 16421 ( 30 points): points from 4 smooth paths for testing points 16422 through 16435 ( 14 points): N2+N2 scans: extra large-separation points Use the following conversion factors when manipulating this data: [From the CRC Handbook of Chemistry and Physics, 94th edition, 2013-2014, Section 1, "CODATA recommended values of the fundamental physical constants: 2010"] 1 bohr= 0.52917721092d0 A; 1 hartree= 627.509474d0 kcal/mol; 1 kcal/mol= 0.159360144d-2 hartree 1 hartree/bohr= 1185.82105d0 kcal mol^-1 A^-1; 1 kcal mol^-1 A^-1= 0.843297564d-3 hartree/bohr The first data point is listed on line 21 of this file. orid, E_ref [kcal/mol]; x1 [A], y1 [A], z1 [A]; ... ; x4 [A], y4 [A], z4 [A] 1 1971.5982651 0.0000000 0.0000000 -0.0490000 0.0000000 0.0000000 1.0490000 0.6000000 0.0000000 -0.5000000 -0.6000000 0.0000000 -0.5000000 2 1587.2724321 0.0000000 0.0000000 -0.0490000 0.0000000 0.0000000 1.0490000 0.6500000 0.0000000 -0.5000000 -0.6500000 0.0000000 -0.5000000 3 1280.7679395 0.0000000 0.0000000 -0.0490000 0.0000000 0.0000000 1.0490000 0.7000000 0.0000000 -0.5000000 -0.7000000 0.0000000 -0.5000000 4 1034.6931742 0.0000000 0.0000000 -0.0490000 0.0000000 0.0000000 1.0490000 0.7500000 0.0000000 -0.5000000 -0.7500000 0.0000000 -0.5000000 5 840.3957214 0.0000000 0.0000000 -0.0490000 0.0000000 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