Accuracy
me-te-s-me r
5763 Me-Te-S-Me (Geo)
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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
Me-Te-S-Me
<Te-S> <><> <Te-C> GR=PW91D
Te 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.48554300 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.81894231 +1 101.2185595 +1 0.0000000 +0 2 1 0
C 2.18009100 +1 94.4450447 +1 179.8304327 +1 1 2 3
H 1.09542870 +1 112.1720160 +1 -62.1056536 +1 3 2 1
H 1.09548955 +1 112.1770221 +1 122.8410416 +1 3 2 5
H 1.09922678 +1 107.9490495 +1 118.5487675 +1 3 2 6
H 1.08421557 +1 108.4128040 +1 -61.3394661 +1 4 1 2
H 1.08430039 +1 108.4210710 +1 120.4126025 +1 4 1 8
H 1.08345065 +1 107.5373553 +1 119.7706608 +1 4 1 9