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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Π
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-2105.002582
Energy at 298.15K
HF Energy	-2105.002582
Nuclear repulsion energy	55.607964

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	0.288
C2	0.000	0.000	-1.539

	Ge1	C2
Ge1		1.8271
C2	1.8271

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ge	0.193
2	C	-0.193

All results from a given calculation for GeC (Germanium monocarbide)

using model chemistry: mPW1PW91/3-21G*

States and conformations

State 1 (³Π)

State 2 (¹Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2104.952177
Energy at 298.15K	-2104.950964
HF Energy	-2104.952177
Nuclear repulsion energy	58.654177

<r²>	31.542
(<r²>)^1/2	5.616

	Ge1	C2
Ge1		1.7322
C2	1.7322

<r²>	29.426
(<r²>)^1/2	5.425

All results from a given calculation for GeC (Germanium monocarbide)

using model chemistry: mPW1PW91/3-21G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)