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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
2	1	yes	D*H	³Π_g

	hartrees
Energy at 0K	-29.239991
Energy at 298.15K	-29.237543
HF Energy	-29.116667
Nuclear repulsion energy	3.341150

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	1.267
Be2	0.000	0.000	-1.267

	Be1	Be2
Be1		2.5347
Be2	2.5347

	hartrees
Energy at 0K	-29.195113
Energy at 298.15K	-29.193133
HF Energy	-29.114758
Nuclear repulsion energy	4.122187

All results from a given calculation for Be₂ (Beryllium diatomic)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

State 1 (¹Σ_g)

State 2 (³Π_g)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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HF vs MP2 Bad vib. Calc. vs exp. 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All results from a given calculation for Be2 (Beryllium diatomic)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

State 1 (1Σg)

State 2 (3Πg)

All results from a given calculation for Be₂ (Beryllium diatomic)

State 1 (¹Σ_g)

State 2 (³Π_g)