Changeset ce666c for src/Element

Timestamp:

Aug 11, 2025, 5:43:56 PM (3 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

454b555

Parents:

641550

git-author:

Frederik Heber <frederik.heber@…> (05/07/24 20:47:05)

git-committer:

Frederik Heber <frederik.heber@…> (08/11/25 17:43:56)

Message:

Adds double/triple H bond distance and angle for S, P.

• these are taken from P2H4, PH3, SH2.
• the concept of bond lengths for triple bonds needs to be questioned. A single bond length should suffice as the length depends on the other remaining bonds anyway.

File:

• src/Element/elements_db.cpp (modified) (2 diffs)

src/Element/elements_db.cpp

@@ -272 +272 @@
 13      1.60991  -1. -1.\n\
 14      1.49796  1.48 1.48\n\
-15      1.39145  -1. -1.\n\
-16      1.32987  -1. -1.\n\
+15      1.45048  1.42264 1.42618\n\
+16      1.32987  1.35308 -1.\n\
 17      1.31403  -1. -1.\n\
 18      0  -1. -1.\n\
@@ -305 +305 @@
 11  0 -1 -1\n\
 14      0       120     109.47\n\
-15      0       -1      -1\n\
-16      0       -1      -1\n\
+15      0       95.9735 96.6653\n\
+16      0       96.1615 -1\n\
 17      0 -1 -1\n\
 20      0       120     109.47\n\