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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-00-lpdoh2/3t-tbujohnphos-00-lpdoh2-orcasp 3t-tbujohnphos-00-lpdoh2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2791.46317482; Eh
26-Jan-2025
/3r-xphos/3r-xphos-20-ts-t3-t4/3r-xphos-20-ts-t3-t4-orcasp 3r-xphos-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2287.32016038; Eh
26-Jan-2025
/9h-pme3/9h-pme3-99-lig/9h-pme3-99-lig-orcasp 9h-pme3-99-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-460.38537981; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-82-ts-t2-t3-4mps/3y-me4tbuxphos-82-ts-t2-t3-4mps-orcasp 3y-me4tbuxphos-82-ts-t2-t3-4mps-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-TZVPP/C
-2541.50778988; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-44-ts-t3-p1/3t-tbujohnphos-44-ts-t3-p1-orcasp 3t-tbujohnphos-44-ts-t3-p1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2897.22128651; Eh
5-May-2025
/3h-ptbu3/3h-ptbu3-6ome10-ts-c3-c4/3h-ptbu3-6ome10-ts-c3-c4-orcasp 3h_ptbu3_6ome10_ts_c3_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1590.60167165; Eh
5-May-2025
/3h-ptbu3/3h-ptbu3-6cne17-et2-h2o/3h-ptbu3-6cne17-et2-h2o-orcasp 3h_ptbu3_6cne17_et2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2054.21152666; Eh
26-Jan-2025
/3f-pcy2tbu/3f-pcy2tbu-14-ts-t1-t2/3f-pcy2tbu-14-ts-t1-t2-orcasp 3f-pcy2tbu-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1806.44416122; Eh
5-May-2025
/3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-orcasp 3h_ptbu3_6ome01_rxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1766.30833798; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-22-c5/3aa-adbrettphos-22-c5-orcasp 3aa-adbrettphos-22-c5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.40260738; Eh
Results 5181-5190 of 5927 (Search time: 0.003 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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